(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide

C29H41BrN8O4 — CID 146257289

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C29H41BrN8O4/c30-21-13-12-18(19-7-1-2-8-20(19)21)17-25(39)38-16-6-11-24(38)28(42)37-23(9-3-4-14-31)27(41)36-22(26(32)40)10-5-15-35-29(33)34/h1-2,7-8,12-13,22-24H,3-6,9-11,14-17,31H2,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t22-,23-,24-/m0/s1
InChIKeyXRIWCRQQORCRHU-HJOGWXRNSA-N
MW645.60 g/mol
LogP0.77
Rot. Bonds15

About (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 146257289) has the molecular formula C29H41BrN8O4 and a molecular weight of 645.60 g/mol. Its IUPAC name is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID146257289
Molecular FormulaC29H41BrN8O4
Molecular Weight645.60 g/mol
Exact Mass644.24
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C29H41BrN8O4/c30-21-13-12-18(19-7-1-2-8-20(19)21)17-25(39)38-16-6-11-24(38)28(42)37-23(9-3-4-14-31)27(41)36-22(26(32)40)10-5-15-35-29(33)34/h1-2,7-8,12-13,22-24H,3-6,9-11,14-17,31H2,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t22-,23-,24-/m0/s1
InChIKeyXRIWCRQQORCRHU-HJOGWXRNSA-N
XLogP0.77
TPSA212.02 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide (CID 146257289) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(Br)c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is XRIWCRQQORCRHU-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H41BrN8O4/c30-21-13-12-18(19-7-1-2-8-20(19)21)17-25(39)38-16-6-11-24(38)28(42)37-23(9-3-4-14-31)27(41)36-22(26(32)40)10-5-15-35-29(33)34/h1-2,7-8,12-13,22-24H,3-6,9-11,14-17,31H2,(H2,32,40)(H,36,41)(H,37,42)(H4,33,34,35)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 645.60 g/mol, XLogP of 0.77, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-bromonaphthalen-1-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).