(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C43H66N14O10S2 — CID 171355159

IUPAC(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C43H66N14O10S2/c44-34(60)30-22-68-69-23-31(39(65)55-30)56-37(63)28(20-24-10-3-1-4-11-24)53-38(64)29(21-33(58)59)54-36(62)26(14-7-17-49-42(45)46)51-35(61)27(15-8-18-50-43(47)48)52-40(66)32-16-9-19-57(32)41(67)25-12-5-2-6-13-25/h2,5-6,12-13,24,26-32H,1,3-4,7-11,14-23H2,(H2,44,60)(H,51,61)(H,52,66)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H,58,59)(H4,45,46,49)(H4,47,48,50)/t26-,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyYXAKRQSPOCWCNQ-XHBZVTFFSA-N
MW1003.22 g/mol
LogP-2.37
Rot. Bonds24

About (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 171355159) has the molecular formula C43H66N14O10S2 and a molecular weight of 1003.22 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID171355159
Molecular FormulaC43H66N14O10S2
Molecular Weight1003.22 g/mol
Exact Mass1002.45
IUPAC Name(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C43H66N14O10S2/c44-34(60)30-22-68-69-23-31(39(65)55-30)56-37(63)28(20-24-10-3-1-4-11-24)53-38(64)29(21-33(58)59)54-36(62)26(14-7-17-49-42(45)46)51-35(61)27(15-8-18-50-43(47)48)52-40(66)32-16-9-19-57(32)41(67)25-12-5-2-6-13-25/h2,5-6,12-13,24,26-32H,1,3-4,7-11,14-23H2,(H2,44,60)(H,51,61)(H,52,66)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H,58,59)(H4,45,46,49)(H4,47,48,50)/t26-,27-,28+,29+,30+,31+,32+/m1/s1
InChIKeyYXAKRQSPOCWCNQ-XHBZVTFFSA-N
XLogP-2.37
TPSA404.10 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.22
LogP ≤ 5-2.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

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 (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(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
(4R,7R)-7-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-cyclohexylpropanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carboxamide
CID 171357176
(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1S,5R,8S)-5-carbamoyl-7-oxo-2,3-dithia-6,9-diazabicyclo[6.2.1]undecan-9-yl]-3-cyclohexyl-1-oxopropan-2-yl]pentanediamide
CID 171352042
(3S)-3-amino-4-[[(2S)-1-[[(4R,7S,10S)-10-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-7-[(4-hydroxyphenyl)methyl]-5,8-dioxo-1,2-dithia-6,9-diazacyclododec-4-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 14756121
(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
(2S)-N-[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(4R,7R)-7-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-6-oxo-1,2,5-dithiazocane-4-carbonyl]amino]pentanoyl]amino]pentanoyl]amino]pentanediamide
CID 171351477
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
CID 10653696
(2S)-2-[[(2S)-1-[(4R,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
CID 162648597
(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 134826482
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 71509908
(2R)-1-[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-cyclohexylpropanoyl]-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10395468
2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252350

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 171355159) is (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is YXAKRQSPOCWCNQ-XHBZVTFFSA-N. The full InChI is InChI=1S/C43H66N14O10S2/c44-34(60)30-22-68-69-23-31(39(65)55-30)56-37(63)28(20-24-10-3-1-4-11-24)53-38(64)29(21-33(58)59)54-36(62)26(14-7-17-49-42(45)46)51-35(61)27(15-8-18-50-43(47)48)52-40(66)32-16-9-19-57(32)41(67)25-12-5-2-6-13-25/h2,5-6,12-13,24,26-32H,1,3-4,7-11,14-23H2,(H2,44,60)(H,51,61)(H,52,66)(H,53,64)(H,54,62)(H,55,65)(H,56,63)(H,58,59)(H4,45,46,49)(H4,47,48,50)/t26-,27-,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1003.22 g/mol, XLogP of -2.37, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[[(2R)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[(2S)-1-[[(4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 171355159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).