(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide

C28H46N8O4S2 — CID 101038483

IUPAC(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide
SMILESCN(C)CCNC(=O)[C@H](CSSC[C@H](NC(=O)CCn1cccc1)C(=O)NCCN(C)C)NC(=O)CCn1cccc1
InChIInChI=1S/C28H46N8O4S2/c1-33(2)19-11-29-27(39)23(31-25(37)9-17-35-13-5-6-14-35)21-41-42-22-24(28(40)30-12-20-34(3)4)32-26(38)10-18-36-15-7-8-16-36/h5-8,13-16,23-24H,9-12,17-22H2,1-4H3,(H,29,39)(H,30,40)(H,31,37)(H,32,38)/t23-,24-/m0/s1
InChIKeyGWSRYFUVZSSCMX-ZEQRLZLVSA-N
MW622.86 g/mol
LogP0.48
Rot. Bonds21

About (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide

(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide (PubChem CID 101038483) has the molecular formula C28H46N8O4S2 and a molecular weight of 622.86 g/mol. Its IUPAC name is (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide.

Molecular Properties

Compound Name(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide
PubChem CID101038483
Molecular FormulaC28H46N8O4S2
Molecular Weight622.86 g/mol
Exact Mass622.31
IUPAC Name(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide
SMILESCN(C)CCNC(=O)[C@H](CSSC[C@H](NC(=O)CCn1cccc1)C(=O)NCCN(C)C)NC(=O)CCn1cccc1
InChIInChI=1S/C28H46N8O4S2/c1-33(2)19-11-29-27(39)23(31-25(37)9-17-35-13-5-6-14-35)21-41-42-22-24(28(40)30-12-20-34(3)4)32-26(38)10-18-36-15-7-8-16-36/h5-8,13-16,23-24H,9-12,17-22H2,1-4H3,(H,29,39)(H,30,40)(H,31,37)(H,32,38)/t23-,24-/m0/s1
InChIKeyGWSRYFUVZSSCMX-ZEQRLZLVSA-N
XLogP0.48
TPSA132.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.86
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide?
The IUPAC name of (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide (CID 101038483) is (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide.
What is the SMILES notation for (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide?
The canonical SMILES for (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide is CN(C)CCNC(=O)[C@H](CSSC[C@H](NC(=O)CCn1cccc1)C(=O)NCCN(C)C)NC(=O)CCn1cccc1.
What is the InChIKey of (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide?
The InChIKey is GWSRYFUVZSSCMX-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H46N8O4S2/c1-33(2)19-11-29-27(39)23(31-25(37)9-17-35-13-5-6-14-35)21-41-42-22-24(28(40)30-12-20-34(3)4)32-26(38)10-18-36-15-7-8-16-36/h5-8,13-16,23-24H,9-12,17-22H2,1-4H3,(H,29,39)(H,30,40)(H,31,37)(H,32,38)/t23-,24-/m0/s1.
What are the key properties of (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide?
(2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide has a molecular weight of 622.86 g/mol, XLogP of 0.48, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(dimethylamino)ethyl]-3-[[(2R)-3-[2-(dimethylamino)ethylamino]-3-oxo-2-(3-pyrrol-1-ylpropanoylamino)propyl]disulfanyl]-2-(3-pyrrol-1-ylpropanoylamino)propanamide is sourced from PubChem (CID 101038483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).