2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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

C54H71N11O13S2 — CID 54584266

IUPAC2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyIIIHGTMRSVLZBO-NKUVHBIJSA-N
MW1146.36 g/mol
LogP0.17
Rot. Bonds20

About 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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

2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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 (PubChem CID 54584266) has the molecular formula C54H71N11O13S2 and a molecular weight of 1146.36 g/mol. Its IUPAC name is 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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.

Molecular Properties

Compound Name2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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
PubChem CID54584266
Molecular FormulaC54H71N11O13S2
Molecular Weight1146.36 g/mol
Exact Mass1145.47
IUPAC Name2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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
SMILESCC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIInChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyIIIHGTMRSVLZBO-NKUVHBIJSA-N
XLogP0.17
TPSA379.75 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001146.36
LogP ≤ 50.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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?
The IUPAC name of 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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 54584266) is 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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.
What is the SMILES notation for 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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?
The canonical SMILES for 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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 is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccccc2N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O.
What is the InChIKey of 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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?
The InChIKey is IIIHGTMRSVLZBO-NKUVHBIJSA-N. The full InChI is InChI=1S/C54H71N11O13S2/c1-31(2)25-38-49(73)63-41(28-44(56)67)52(76)64-42(30-80-79-24-21-45(68)59-39(27-33-17-19-34(66)20-18-33)50(74)62-40(51(75)61-38)26-32-11-4-3-5-12-32)54(78)65-23-10-16-43(65)53(77)60-37(48(72)58-29-46(69)70)15-8-9-22-57-47(71)35-13-6-7-14-36(35)55/h3-7,11-14,17-20,31,37-43,66H,8-10,15-16,21-30,55H2,1-2H3,(H2,56,67)(H,57,71)(H,58,72)(H,59,68)(H,60,77)(H,61,75)(H,62,74)(H,63,73)(H,64,76)(H,69,70)/t37-,38-,39-,40-,41-,42-,43-/m0/s1.
What are the key properties of 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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?
2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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 has a molecular weight of 1146.36 g/mol, XLogP of 0.17, 20 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-6-[(2-aminobenzoyl)amino]-2-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-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 is sourced from PubChem (CID 54584266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).