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

C53H67N9O10S2 — CID 72793599

IUPAC(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C53H67N9O10S2/c1-31(2)44(53(71)72)61-51(69)42-30-74-73-29-41(59-46(64)32(3)55)50(68)58-40(27-33-15-7-4-8-16-33)49(67)62-45(43(35-17-9-5-10-18-35)36-19-11-6-12-20-36)52(70)56-38(21-13-14-26-54)47(65)57-39(48(66)60-42)28-34-22-24-37(63)25-23-34/h4-12,15-20,22-25,31-32,38-45,63H,13-14,21,26-30,54-55H2,1-3H3,(H,56,70)(H,57,65)(H,58,68)(H,59,64)(H,60,66)(H,61,69)(H,62,67)(H,71,72)/t32-,38-,39-,40-,41-,42-,44-,45-/m0/s1
InChIKeyKRQDIZGZRSRUEP-YKGHHLIPSA-N
MW1054.31 g/mol
LogP2.01
Rot. Bonds17

About (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 72793599) has the molecular formula C53H67N9O10S2 and a molecular weight of 1054.31 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID72793599
Molecular FormulaC53H67N9O10S2
Molecular Weight1054.31 g/mol
Exact Mass1053.45
IUPAC Name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C53H67N9O10S2/c1-31(2)44(53(71)72)61-51(69)42-30-74-73-29-41(59-46(64)32(3)55)50(68)58-40(27-33-15-7-4-8-16-33)49(67)62-45(43(35-17-9-5-10-18-35)36-19-11-6-12-20-36)52(70)56-38(21-13-14-26-54)47(65)57-39(48(66)60-42)28-34-22-24-37(63)25-23-34/h4-12,15-20,22-25,31-32,38-45,63H,13-14,21,26-30,54-55H2,1-3H3,(H,56,70)(H,57,65)(H,58,68)(H,59,64)(H,60,66)(H,61,69)(H,62,67)(H,71,72)/t32-,38-,39-,40-,41-,42-,44-,45-/m0/s1
InChIKeyKRQDIZGZRSRUEP-YKGHHLIPSA-N
XLogP2.01
TPSA313.27 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.31
LogP ≤ 52.01
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid (CID 72793599) is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is KRQDIZGZRSRUEP-YKGHHLIPSA-N. The full InChI is InChI=1S/C53H67N9O10S2/c1-31(2)44(53(71)72)61-51(69)42-30-74-73-29-41(59-46(64)32(3)55)50(68)58-40(27-33-15-7-4-8-16-33)49(67)62-45(43(35-17-9-5-10-18-35)36-19-11-6-12-20-36)52(70)56-38(21-13-14-26-54)47(65)57-39(48(66)60-42)28-34-22-24-37(63)25-23-34/h4-12,15-20,22-25,31-32,38-45,63H,13-14,21,26-30,54-55H2,1-3H3,(H,56,70)(H,57,65)(H,58,68)(H,59,64)(H,60,66)(H,61,69)(H,62,67)(H,71,72)/t32-,38-,39-,40-,41-,42-,44-,45-/m0/s1.
What are the key properties of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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 1054.31 g/mol, XLogP of 2.01, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-13-benzhydryl-16-benzyl-7-[(4-hydroxyphenyl)methyl]-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 72793599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).