(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide

C28H41N9O4 — CID 146257233

IUPAC(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2cccnc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C28H41N9O4/c29-13-2-1-10-21(26(40)35-20(25(30)39)11-5-15-34-28(31)32)36-27(41)22-12-6-16-37(22)23(38)17-19-8-3-7-18-9-4-14-33-24(18)19/h3-4,7-9,14,20-22H,1-2,5-6,10-13,15-17,29H2,(H2,30,39)(H,35,40)(H,36,41)(H4,31,32,34)/t20-,21-,22-/m0/s1
InChIKeyVPVYORFZETWKJB-FKBYEOEOSA-N
MW567.70 g/mol
LogP-0.59
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-quinolin-8-ylacetyl)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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 146257233) has the molecular formula C28H41N9O4 and a molecular weight of 567.70 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-quinolin-8-ylacetyl)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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID146257233
Molecular FormulaC28H41N9O4
Molecular Weight567.70 g/mol
Exact Mass567.33
IUPAC Name(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2cccnc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C28H41N9O4/c29-13-2-1-10-21(26(40)35-20(25(30)39)11-5-15-34-28(31)32)36-27(41)22-12-6-16-37(22)23(38)17-19-8-3-7-18-9-4-14-33-24(18)19/h3-4,7-9,14,20-22H,1-2,5-6,10-13,15-17,29H2,(H2,30,39)(H,35,40)(H,36,41)(H4,31,32,34)/t20-,21-,22-/m0/s1
InChIKeyVPVYORFZETWKJB-FKBYEOEOSA-N
XLogP-0.59
TPSA224.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.70
LogP ≤ 5-0.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

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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-quinolin-8-ylacetyl)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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide (CID 146257233) is (2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-quinolin-8-ylacetyl)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-quinolin-8-ylacetyl)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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2cccnc12)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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is VPVYORFZETWKJB-FKBYEOEOSA-N. The full InChI is InChI=1S/C28H41N9O4/c29-13-2-1-10-21(26(40)35-20(25(30)39)11-5-15-34-28(31)32)36-27(41)22-12-6-16-37(22)23(38)17-19-8-3-7-18-9-4-14-33-24(18)19/h3-4,7-9,14,20-22H,1-2,5-6,10-13,15-17,29H2,(H2,30,39)(H,35,40)(H,36,41)(H4,31,32,34)/t20-,21-,22-/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-quinolin-8-ylacetyl)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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 567.70 g/mol, XLogP of -0.59, 15 rotatable bonds, 6 hydrogen bond donors, and 7 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-quinolin-8-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).