(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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

C53H67N11O11S3 — CID 118708009

IUPAC(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[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](CCCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
InChIInChI=1S/C53H67N11O11S3/c1-28(2)43(52(74)75)63-50(72)39-27-76-78-53(3,4)44(64-45(67)32(55)24-42(65)66)51(73)61-36(22-29-14-6-5-7-15-29)47(69)59-37(23-30-26-56-33-17-9-8-16-31(30)33)48(70)58-35(19-12-13-21-54)46(68)60-38(49(71)62-39)25-41-57-34-18-10-11-20-40(34)77-41/h5-11,14-18,20,26,28,32,35-39,43-44,56H,12-13,19,21-25,27,54-55H2,1-4H3,(H,58,70)(H,59,69)(H,60,68)(H,61,73)(H,62,71)(H,63,72)(H,64,67)(H,65,66)(H,74,75)/t32-,35-,36-,37-,38-,39-,43-,44+/m0/s1
InChIKeyYXCITLWDAKJATA-LSXPWEGASA-N
MW1130.39 g/mol
LogP2.04
Rot. Bonds18

About (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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

(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 (PubChem CID 118708009) has the molecular formula C53H67N11O11S3 and a molecular weight of 1130.39 g/mol. Its IUPAC name is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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.

Molecular Properties

Compound Name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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
PubChem CID118708009
Molecular FormulaC53H67N11O11S3
Molecular Weight1130.39 g/mol
Exact Mass1129.42
IUPAC Name(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[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](CCCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)C(=O)N1)C(=O)O
InChIInChI=1S/C53H67N11O11S3/c1-28(2)43(52(74)75)63-50(72)39-27-76-78-53(3,4)44(64-45(67)32(55)24-42(65)66)51(73)61-36(22-29-14-6-5-7-15-29)47(69)59-37(23-30-26-56-33-17-9-8-16-31(30)33)48(70)58-35(19-12-13-21-54)46(68)60-38(49(71)62-39)25-41-57-34-18-10-11-20-40(34)77-41/h5-11,14-18,20,26,28,32,35-39,43-44,56H,12-13,19,21-25,27,54-55H2,1-4H3,(H,58,70)(H,59,69)(H,60,68)(H,61,73)(H,62,71)(H,63,72)(H,64,67)(H,65,66)(H,74,75)/t32-,35-,36-,37-,38-,39-,43-,44+/m0/s1
InChIKeyYXCITLWDAKJATA-LSXPWEGASA-N
XLogP2.04
TPSA359.02 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.39
LogP ≤ 52.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

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-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 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-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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?
The IUPAC name of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 118708009) is (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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.
What is the SMILES notation for (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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?
The canonical SMILES for (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 is CC(C)[C@H](NC(=O)[C@@H]1CSSC(C)(C)[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](CCCCN)C(=O)N[C@@H](Cc2nc3ccccc3s2)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-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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?
The InChIKey is YXCITLWDAKJATA-LSXPWEGASA-N. The full InChI is InChI=1S/C53H67N11O11S3/c1-28(2)43(52(74)75)63-50(72)39-27-76-78-53(3,4)44(64-45(67)32(55)24-42(65)66)51(73)61-36(22-29-14-6-5-7-15-29)47(69)59-37(23-30-26-56-33-17-9-8-16-31(30)33)48(70)58-35(19-12-13-21-54)46(68)60-38(49(71)62-39)25-41-57-34-18-10-11-20-40(34)77-41/h5-11,14-18,20,26,28,32,35-39,43-44,56H,12-13,19,21-25,27,54-55H2,1-4H3,(H,58,70)(H,59,69)(H,60,68)(H,61,73)(H,62,71)(H,63,72)(H,64,67)(H,65,66)(H,74,75)/t32-,35-,36-,37-,38-,39-,43-,44+/m0/s1.
What are the key properties of (2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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?
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 has a molecular weight of 1130.39 g/mol, XLogP of 2.04, 18 rotatable bonds, 12 hydrogen bond donors, and 15 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-amino-3-carboxypropanoyl]amino]-7-(1,3-benzothiazol-2-ylmethyl)-16-benzyl-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 is sourced from PubChem (CID 118708009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).