(2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide

C34H46N6O6S2 — CID 137350455

IUPAC(2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide
SMILESCSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C34H46N6O6S2/c1-20(2)28-34(46)48-19-27(39-29(41)21(3)35)33(45)38-25(17-22-11-7-5-8-12-22)31(43)36-24(15-16-47-4)30(42)37-26(32(44)40-28)18-23-13-9-6-10-14-23/h5-14,20-21,24-28H,15-19,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)(H,39,41)(H,40,44)/t21-,24-,25-,26-,27-,28-/m0/s1
InChIKeyCMMDNARSUBJTRC-NICUNNCGSA-N
MW698.91 g/mol
LogP0.93
Rot. Bonds10

About (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide

(2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide (PubChem CID 137350455) has the molecular formula C34H46N6O6S2 and a molecular weight of 698.91 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide
PubChem CID137350455
Molecular FormulaC34H46N6O6S2
Molecular Weight698.91 g/mol
Exact Mass698.29
IUPAC Name(2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide
SMILESCSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C34H46N6O6S2/c1-20(2)28-34(46)48-19-27(39-29(41)21(3)35)33(45)38-25(17-22-11-7-5-8-12-22)31(43)36-24(15-16-47-4)30(42)37-26(32(44)40-28)18-23-13-9-6-10-14-23/h5-14,20-21,24-28H,15-19,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)(H,39,41)(H,40,44)/t21-,24-,25-,26-,27-,28-/m0/s1
InChIKeyCMMDNARSUBJTRC-NICUNNCGSA-N
XLogP0.93
TPSA188.59 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide (CID 137350455) is (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide is CSCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide?
The InChIKey is CMMDNARSUBJTRC-NICUNNCGSA-N. The full InChI is InChI=1S/C34H46N6O6S2/c1-20(2)28-34(46)48-19-27(39-29(41)21(3)35)33(45)38-25(17-22-11-7-5-8-12-22)31(43)36-24(15-16-47-4)30(42)37-26(32(44)40-28)18-23-13-9-6-10-14-23/h5-14,20-21,24-28H,15-19,35H2,1-4H3,(H,36,43)(H,37,42)(H,38,45)(H,39,41)(H,40,44)/t21-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide?
(2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide has a molecular weight of 698.91 g/mol, XLogP of 0.93, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S,6S,9S,12S,15R)-6,12-dibenzyl-9-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-3-propan-2-yl-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]propanamide is sourced from PubChem (CID 137350455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).