(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide

C60H99N17O13S2 — CID 129049199

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide
SMILESCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCC(N)=O)NC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)NCCc1ccccc1
InChIInChI=1S/C60H99N17O13S2/c1-5-6-18-39(50(81)66-28-25-37-16-8-7-9-17-37)70-57(88)46-22-14-29-76(46)49(80)32-68-51(82)40(19-10-11-26-61)69-55(86)44-34-91-92-35-45(56(87)72-42(31-36(2)3)53(84)73-43(33-78)54(85)74-44)75-58(89)47-23-15-30-77(47)59(90)41(21-13-27-67-60(63)64)71-52(83)38(65-4)20-12-24-48(62)79/h7-9,16-17,36,38-47,65,78H,5-6,10-15,18-35,61H2,1-4H3,(H2,62,79)(H,66,81)(H,68,82)(H,69,86)(H,70,88)(H,71,83)(H,72,87)(H,73,84)(H,74,85)(H,75,89)(H4,63,64,67)/t38-,39+,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyYQJITOMSNSQPAQ-SSZRGDOYSA-N
MW1330.69 g/mol
LogP-3.11
Rot. Bonds35

About (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide

(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide (PubChem CID 129049199) has the molecular formula C60H99N17O13S2 and a molecular weight of 1330.69 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide
PubChem CID129049199
Molecular FormulaC60H99N17O13S2
Molecular Weight1330.69 g/mol
Exact Mass1329.70
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide
SMILESCCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCC(N)=O)NC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)NCCc1ccccc1
InChIInChI=1S/C60H99N17O13S2/c1-5-6-18-39(50(81)66-28-25-37-16-8-7-9-17-37)70-57(88)46-22-14-29-76(46)49(80)32-68-51(82)40(19-10-11-26-61)69-55(86)44-34-91-92-35-45(56(87)72-42(31-36(2)3)53(84)73-43(33-78)54(85)74-44)75-58(89)47-23-15-30-77(47)59(90)41(21-13-27-67-60(63)64)71-52(83)38(65-4)20-12-24-48(62)79/h7-9,16-17,36,38-47,65,78H,5-6,10-15,18-35,61H2,1-4H3,(H2,62,79)(H,66,81)(H,68,82)(H,69,86)(H,70,88)(H,71,83)(H,72,87)(H,73,84)(H,74,85)(H,75,89)(H4,63,64,67)/t38-,39+,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
InChIKeyYQJITOMSNSQPAQ-SSZRGDOYSA-N
XLogP-3.11
TPSA468.29 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001330.69
LogP ≤ 5-3.11
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide with MolForge

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Related Compounds

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[(5S)-5-[[(4R,7S,10S,13R)-13-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-7-methyl-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-6-oxo-6-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexyl]carbamate
CID 174113661
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(4R,7R)-4-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]-6-oxo-1,2,5-dithiazocan-7-yl]amino]-5-oxopentanoic acid
CID 102024177
(4R,7S,10R,13R)-N-[(5S)-9-amino-1,4-dioxo-1-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]nonan-5-yl]-7-(hydroxymethyl)-10-(2-methylpropyl)-13-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]-6,9,12-trioxo-1,2-dithia-8-azacyclotetradecane-4-carboxamide;(2R)-2-[(3S)-3-[[5-[[5-[[(2S)-6-azido-2-methylhexanoyl]amino]-4-oxopentanoyl]amino]-4-oxopentanoyl]amino]-4-hydroxy-2-oxobutyl]-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]pentanediamide
CID 158431985
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10148901
(2S)-1-[2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 162669387
(4R,7R)-7-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
CID 171355619
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(9,10-dihydroanthracen-9-yl)propanoic acid
CID 118734779
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 90656607
2-[[(2S)-6-amino-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-10-(2-methylpropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetic acid
CID 54585227
(2S)-2-[[(2S)-1-[(2S)-2-[[(3S,6S,9S,12S,15R,20R,23S,26S,29S)-15-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-9-(4-aminobutyl)-3,23-bis[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-26-methyl-2,5,8,11,14,22,25,28-octaoxo-17,18-dithia-1,4,7,10,13,21,24,27-octazabicyclo[27.3.0]dotriacontane-20-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 57407401
(2S)-1-[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2R)-2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 73346891
(E,2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-phenylpent-4-enoic acid
CID 118734778

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide (CID 129049199) is (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide is CCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCC(N)=O)NC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide?
The InChIKey is YQJITOMSNSQPAQ-SSZRGDOYSA-N. The full InChI is InChI=1S/C60H99N17O13S2/c1-5-6-18-39(50(81)66-28-25-37-16-8-7-9-17-37)70-57(88)46-22-14-29-76(46)49(80)32-68-51(82)40(19-10-11-26-61)69-55(86)44-34-91-92-35-45(56(87)72-42(31-36(2)3)53(84)73-43(33-78)54(85)74-44)75-58(89)47-23-15-30-77(47)59(90)41(21-13-27-67-60(63)64)71-52(83)38(65-4)20-12-24-48(62)79/h7-9,16-17,36,38-47,65,78H,5-6,10-15,18-35,61H2,1-4H3,(H2,62,79)(H,66,81)(H,68,82)(H,69,86)(H,70,88)(H,71,83)(H,72,87)(H,73,84)(H,74,85)(H,75,89)(H4,63,64,67)/t38-,39+,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide?
(2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide has a molecular weight of 1330.69 g/mol, XLogP of -3.11, 35 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[(4R,7S,10S,13R)-4-[[(2S)-6-amino-1-oxo-1-[[2-oxo-2-[(2S)-2-[[(2R)-1-oxo-1-(2-phenylethylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]ethyl]amino]hexan-2-yl]carbamoyl]-7-(hydroxymethyl)-10-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(methylamino)hexanediamide is sourced from PubChem (CID 129049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).