(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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

C47H69N9O10S2 — CID 72793527

IUPAC(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C47H69N9O10S2/c1-27(2)39(47(65)66)56-46(64)38-26-68-67-25-37(54-40(58)28(3)49)45(63)53-35(23-30-14-8-5-9-15-30)43(61)52-34(22-29-12-6-4-7-13-29)42(60)50-33(16-10-11-21-48)41(59)51-36(44(62)55-38)24-31-17-19-32(57)20-18-31/h5,8-9,14-15,17-20,27-29,33-39,57H,4,6-7,10-13,16,21-26,48-49H2,1-3H3,(H,50,60)(H,51,59)(H,52,61)(H,53,63)(H,54,58)(H,55,62)(H,56,64)(H,65,66)/t28-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyUZMIGSOIZBJATB-PJKCPVONSA-N
MW984.26 g/mol
LogP1.15
Rot. Bonds16

About (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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 72793527) has the molecular formula C47H69N9O10S2 and a molecular weight of 984.26 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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 CID72793527
Molecular FormulaC47H69N9O10S2
Molecular Weight984.26 g/mol
Exact Mass983.46
IUPAC Name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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](CC2CCCCC2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C47H69N9O10S2/c1-27(2)39(47(65)66)56-46(64)38-26-68-67-25-37(54-40(58)28(3)49)45(63)53-35(23-30-14-8-5-9-15-30)43(61)52-34(22-29-12-6-4-7-13-29)42(60)50-33(16-10-11-21-48)41(59)51-36(44(62)55-38)24-31-17-19-32(57)20-18-31/h5,8-9,14-15,17-20,27-29,33-39,57H,4,6-7,10-13,16,21-26,48-49H2,1-3H3,(H,50,60)(H,51,59)(H,52,61)(H,53,63)(H,54,58)(H,55,62)(H,56,64)(H,65,66)/t28-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKeyUZMIGSOIZBJATB-PJKCPVONSA-N
XLogP1.15
TPSA313.27 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.26
LogP ≤ 51.15
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]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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 72793527) is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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](CC2CCCCC2)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]-16-benzyl-13-(cyclohexylmethyl)-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 UZMIGSOIZBJATB-PJKCPVONSA-N. The full InChI is InChI=1S/C47H69N9O10S2/c1-27(2)39(47(65)66)56-46(64)38-26-68-67-25-37(54-40(58)28(3)49)45(63)53-35(23-30-14-8-5-9-15-30)43(61)52-34(22-29-12-6-4-7-13-29)42(60)50-33(16-10-11-21-48)41(59)51-36(44(62)55-38)24-31-17-19-32(57)20-18-31/h5,8-9,14-15,17-20,27-29,33-39,57H,4,6-7,10-13,16,21-26,48-49H2,1-3H3,(H,50,60)(H,51,59)(H,52,61)(H,53,63)(H,54,58)(H,55,62)(H,56,64)(H,65,66)/t28-,33-,34-,35-,36-,37-,38-,39-/m0/s1.
What are the key properties of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-(cyclohexylmethyl)-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]-16-benzyl-13-(cyclohexylmethyl)-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 984.26 g/mol, XLogP of 1.15, 16 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]-16-benzyl-13-(cyclohexylmethyl)-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 72793527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).