(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide

C39H60N8O9S — CID 155565421

IUPAC(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide
SMILESCC[C@@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]1CSC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C39H60N8O9S/c1-9-22(6)32(42-24(8)48)38(55)45-28(18-31(40)49)36(53)47-30-19-57-39(56)29(17-25-13-11-10-12-14-25)46-35(52)27(16-21(4)5)44-34(51)26(15-20(2)3)43-33(50)23(7)41-37(30)54/h10-14,20-23,26-30,32H,9,15-19H2,1-8H3,(H2,40,49)(H,41,54)(H,42,48)(H,43,50)(H,44,51)(H,45,55)(H,46,52)(H,47,53)/t22-,23-,26-,27-,28-,29-,30-,32+/m1/s1
InChIKeyYGLHEXSIVKFMRG-JYASVWSTSA-N
MW817.02 g/mol
LogP-0.05
Rot. Bonds15

About (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide

(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide (PubChem CID 155565421) has the molecular formula C39H60N8O9S and a molecular weight of 817.02 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide.

Molecular Properties

Compound Name(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide
PubChem CID155565421
Molecular FormulaC39H60N8O9S
Molecular Weight817.02 g/mol
Exact Mass816.42
IUPAC Name(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide
SMILESCC[C@@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]1CSC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIInChI=1S/C39H60N8O9S/c1-9-22(6)32(42-24(8)48)38(55)45-28(18-31(40)49)36(53)47-30-19-57-39(56)29(17-25-13-11-10-12-14-25)46-35(52)27(16-21(4)5)44-34(51)26(15-20(2)3)43-33(50)23(7)41-37(30)54/h10-14,20-23,26-30,32H,9,15-19H2,1-8H3,(H2,40,49)(H,41,54)(H,42,48)(H,43,50)(H,44,51)(H,45,55)(H,46,52)(H,47,53)/t22-,23-,26-,27-,28-,29-,30-,32+/m1/s1
InChIKeyYGLHEXSIVKFMRG-JYASVWSTSA-N
XLogP-0.05
TPSA263.86 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.02
LogP ≤ 5-0.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide?
The IUPAC name of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide (CID 155565421) is (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide.
What is the SMILES notation for (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide?
The canonical SMILES for (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide is CC[C@@H](C)[C@H](NC(C)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]1CSC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC1=O.
What is the InChIKey of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide?
The InChIKey is YGLHEXSIVKFMRG-JYASVWSTSA-N. The full InChI is InChI=1S/C39H60N8O9S/c1-9-22(6)32(42-24(8)48)38(55)45-28(18-31(40)49)36(53)47-30-19-57-39(56)29(17-25-13-11-10-12-14-25)46-35(52)27(16-21(4)5)44-34(51)26(15-20(2)3)43-33(50)23(7)41-37(30)54/h10-14,20-23,26-30,32H,9,15-19H2,1-8H3,(H2,40,49)(H,41,54)(H,42,48)(H,43,50)(H,44,51)(H,45,55)(H,46,52)(H,47,53)/t22-,23-,26-,27-,28-,29-,30-,32+/m1/s1.
What are the key properties of (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide?
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide has a molecular weight of 817.02 g/mol, XLogP of -0.05, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]amino]-N-[(3R,6R,9R,12R,15S)-3-benzyl-12-methyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]butanediamide is sourced from PubChem (CID 155565421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).