(3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide

C39H51N5O5S — CID 58107787

IUPAC(3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCNC(=O)C(CS)NC(C)=O)C1
InChIInChI=1S/C39H51N5O5S/c1-3-40-38(49)39(25-29-13-6-4-7-14-29)20-12-22-44(27-39)37(48)33(24-30-18-19-31-15-9-10-16-32(31)23-30)43-35(46)17-8-5-11-21-41-36(47)34(26-50)42-28(2)45/h4,6-7,9-10,13-16,18-19,23,33-34,50H,3,5,8,11-12,17,20-22,24-27H2,1-2H3,(H,40,49)(H,41,47)(H,42,45)(H,43,46)/t33-,34?,39+/m1/s1
InChIKeyMQURCNLBDAVLSQ-GIFPWOASSA-N
MW701.93 g/mol
LogP3.97
Rot. Bonds17

About (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide

(3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide (PubChem CID 58107787) has the molecular formula C39H51N5O5S and a molecular weight of 701.93 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
PubChem CID58107787
Molecular FormulaC39H51N5O5S
Molecular Weight701.93 g/mol
Exact Mass701.36
IUPAC Name(3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCNC(=O)C(CS)NC(C)=O)C1
InChIInChI=1S/C39H51N5O5S/c1-3-40-38(49)39(25-29-13-6-4-7-14-29)20-12-22-44(27-39)37(48)33(24-30-18-19-31-15-9-10-16-32(31)23-30)43-35(46)17-8-5-11-21-41-36(47)34(26-50)42-28(2)45/h4,6-7,9-10,13-16,18-19,23,33-34,50H,3,5,8,11-12,17,20-22,24-27H2,1-2H3,(H,40,49)(H,41,47)(H,42,45)(H,43,46)/t33-,34?,39+/m1/s1
InChIKeyMQURCNLBDAVLSQ-GIFPWOASSA-N
XLogP3.97
TPSA136.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.93
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide (CID 58107787) is (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)CCCCCNC(=O)C(CS)NC(C)=O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
The InChIKey is MQURCNLBDAVLSQ-GIFPWOASSA-N. The full InChI is InChI=1S/C39H51N5O5S/c1-3-40-38(49)39(25-29-13-6-4-7-14-29)20-12-22-44(27-39)37(48)33(24-30-18-19-31-15-9-10-16-32(31)23-30)43-35(46)17-8-5-11-21-41-36(47)34(26-50)42-28(2)45/h4,6-7,9-10,13-16,18-19,23,33-34,50H,3,5,8,11-12,17,20-22,24-27H2,1-2H3,(H,40,49)(H,41,47)(H,42,45)(H,43,46)/t33-,34?,39+/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide?
(3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide has a molecular weight of 701.93 g/mol, XLogP of 3.97, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-[6-[(2-acetamido-3-sulfanylpropanoyl)amino]hexanoylamino]-3-naphthalen-2-ylpropanoyl]-3-benzyl-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 58107787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).