2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid

C47H63BrN8O6 — CID 142122373

IUPAC2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(-c2cc(C(=O)CNCc3ccccc3Br)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(CC(=O)NCCCCCN2CCCC2)n1)C(=O)O
InChIInChI=1S/C47H63BrN8O6/c1-3-32(2)44(47(61)62)53-45(59)40-26-34(24-36(51-40)28-43(58)50-17-7-4-8-18-54-19-9-10-20-54)35-25-39(42(57)30-49-29-33-14-5-6-16-38(33)48)52-41(27-35)46(60)56-23-13-15-37(56)31-55-21-11-12-22-55/h5-6,14,16,24-27,32,37,44,49H,3-4,7-13,15,17-23,28-31H2,1-2H3,(H,50,58)(H,53,59)(H,61,62)
InChIKeyULQQAPLFFVYUJC-UHFFFAOYSA-N
MW915.97 g/mol
LogP5.73
Rot. Bonds22

About 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid

2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid (PubChem CID 142122373) has the molecular formula C47H63BrN8O6 and a molecular weight of 915.97 g/mol. Its IUPAC name is 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid
PubChem CID142122373
Molecular FormulaC47H63BrN8O6
Molecular Weight915.97 g/mol
Exact Mass914.41
IUPAC Name2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc(-c2cc(C(=O)CNCc3ccccc3Br)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(CC(=O)NCCCCCN2CCCC2)n1)C(=O)O
InChIInChI=1S/C47H63BrN8O6/c1-3-32(2)44(47(61)62)53-45(59)40-26-34(24-36(51-40)28-43(58)50-17-7-4-8-18-54-19-9-10-20-54)35-25-39(42(57)30-49-29-33-14-5-6-16-38(33)48)52-41(27-35)46(60)56-23-13-15-37(56)31-55-21-11-12-22-55/h5-6,14,16,24-27,32,37,44,49H,3-4,7-13,15,17-23,28-31H2,1-2H3,(H,50,58)(H,53,59)(H,61,62)
InChIKeyULQQAPLFFVYUJC-UHFFFAOYSA-N
XLogP5.73
TPSA177.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.97
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid (CID 142122373) is 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc(-c2cc(C(=O)CNCc3ccccc3Br)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(CC(=O)NCCCCCN2CCCC2)n1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid?
The InChIKey is ULQQAPLFFVYUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63BrN8O6/c1-3-32(2)44(47(61)62)53-45(59)40-26-34(24-36(51-40)28-43(58)50-17-7-4-8-18-54-19-9-10-20-54)35-25-39(42(57)30-49-29-33-14-5-6-16-38(33)48)52-41(27-35)46(60)56-23-13-15-37(56)31-55-21-11-12-22-55/h5-6,14,16,24-27,32,37,44,49H,3-4,7-13,15,17-23,28-31H2,1-2H3,(H,50,58)(H,53,59)(H,61,62).
What are the key properties of 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid?
2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid has a molecular weight of 915.97 g/mol, XLogP of 5.73, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 142122373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).