(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C29H36N8O4 — CID 135559080

IUPAC(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)(H,34,36,39)/t21?,22-,23+/m1/s1
InChIKeyDSBAJYNIVIRLCB-NRSZHQCHSA-N
MW560.66 g/mol
LogP0.47
Rot. Bonds12

About (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 135559080) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID135559080
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)(H,34,36,39)/t21?,22-,23+/m1/s1
InChIKeyDSBAJYNIVIRLCB-NRSZHQCHSA-N
XLogP0.47
TPSA188.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 50.47
H-Bond Donors ≤ 55
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-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 135559080) is (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DSBAJYNIVIRLCB-NRSZHQCHSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-32-22(17-18-9-3-2-4-10-18)28(41)37-16-8-14-23(37)27(40)35-21(13-7-15-33-29(30)31)24(38)25-34-20-12-6-5-11-19(20)26(39)36-25/h2-6,9-12,21-23,32H,7-8,13-17H2,1H3,(H,35,40)(H4,30,31,33)(H,34,36,39)/t21?,22-,23+/m1/s1.
What are the key properties of (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 0.47, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(diaminomethylideneamino)-1-oxo-1-(4-oxo-3H-quinazolin-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135559080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).