(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

C49H62N10O12S2 — CID 11571644

IUPAC(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C49H62N10O12S2/c1-26(2)41(49(70)71)59-48(69)39-25-73-72-24-38(57-42(63)32(51)22-40(61)62)47(68)55-35(19-27-9-4-3-5-10-27)44(65)56-37(21-29-23-52-33-12-7-6-11-31(29)33)46(67)53-34(13-8-18-50)43(64)54-36(45(66)58-39)20-28-14-16-30(60)17-15-28/h3-7,9-12,14-17,23,26,32,34-39,41,52,60H,8,13,18-22,24-25,50-51H2,1-2H3,(H,53,67)(H,54,64)(H,55,68)(H,56,65)(H,57,63)(H,58,66)(H,59,69)(H,61,62)(H,70,71)/t32-,34-,35-,36-,37-,38-,39-,41-/m0/s1
InChIKeyRULUWBKLLNAQIL-VCQAQPHYSA-N
MW1047.23 g/mol
LogP-0.03
Rot. Bonds17

About (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 11571644) has the molecular formula C49H62N10O12S2 and a molecular weight of 1047.23 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID11571644
Molecular FormulaC49H62N10O12S2
Molecular Weight1047.23 g/mol
Exact Mass1046.40
IUPAC Name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C49H62N10O12S2/c1-26(2)41(49(70)71)59-48(69)39-25-73-72-24-38(57-42(63)32(51)22-40(61)62)47(68)55-35(19-27-9-4-3-5-10-27)44(65)56-37(21-29-23-52-33-12-7-6-11-31(29)33)46(67)53-34(13-8-18-50)43(64)54-36(45(66)58-39)20-28-14-16-30(60)17-15-28/h3-7,9-12,14-17,23,26,32,34-39,41,52,60H,8,13,18-22,24-25,50-51H2,1-2H3,(H,53,67)(H,54,64)(H,55,68)(H,56,65)(H,57,63)(H,58,66)(H,59,69)(H,61,62)(H,70,71)/t32-,34-,35-,36-,37-,38-,39-,41-/m0/s1
InChIKeyRULUWBKLLNAQIL-VCQAQPHYSA-N
XLogP-0.03
TPSA366.36 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[10-(4-aminobutyl)-19-(2-aminopropanoylamino)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 146158654
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-17-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 155519842
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-16-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 10920221
acetic acid;(2S,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 172677215
(2S)-2-[[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 131863255
trans-(10R,16R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 171319368
(2S,3R)-2-[[(10S,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutanoic acid
CID 177444096
(4R,7R,10R,13S,16R,19S)-10-(4-aminobutyl)-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-phenylpropanoyl]amino]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 57214391
(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(5-aminopentyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide
CID 130387666
(2R)-N-[(4R,7S,10S,13R,16S,19R)-4-acetyl-10-(4-aminobutyl)-7-ethyl-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]-2-amino-3-phenylpropanamide
CID 130387664
(2S)-2-[[(4R,7S,10S,13S,16S,19S)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-7-[(3,4-dichlorophenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 90479859
(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 146514229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid (CID 11571644) is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O.
What is the InChIKey of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RULUWBKLLNAQIL-VCQAQPHYSA-N. The full InChI is InChI=1S/C49H62N10O12S2/c1-26(2)41(49(70)71)59-48(69)39-25-73-72-24-38(57-42(63)32(51)22-40(61)62)47(68)55-35(19-27-9-4-3-5-10-27)44(65)56-37(21-29-23-52-33-12-7-6-11-31(29)33)46(67)53-34(13-8-18-50)43(64)54-36(45(66)58-39)20-28-14-16-30(60)17-15-28/h3-7,9-12,14-17,23,26,32,34-39,41,52,60H,8,13,18-22,24-25,50-51H2,1-2H3,(H,53,67)(H,54,64)(H,55,68)(H,56,65)(H,57,63)(H,58,66)(H,59,69)(H,61,62)(H,70,71)/t32-,34-,35-,36-,37-,38-,39-,41-/m0/s1.
What are the key properties of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 1047.23 g/mol, XLogP of -0.03, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11571644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).