(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide

C25H30N6O4 — CID 59964909

IUPAC(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide
SMILESCC(O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C25H30N6O4/c1-14(32)21(30-23(33)19(27)8-4-5-11-26)24(34)28-16-9-10-20-15(12-16)13-31-22(29-20)17-6-2-3-7-18(17)25(31)35/h2-3,6-7,9-10,12,14,19,21,32H,4-5,8,11,13,26-27H2,1H3,(H,28,34)(H,30,33)/t14?,19-,21+/m0/s1
InChIKeyUGGOZCNOLCCSON-BVLLHJTKSA-N
MW478.55 g/mol
LogP0.99
Rot. Bonds9

About (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide (PubChem CID 59964909) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide
PubChem CID59964909
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide
SMILESCC(O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C25H30N6O4/c1-14(32)21(30-23(33)19(27)8-4-5-11-26)24(34)28-16-9-10-20-15(12-16)13-31-22(29-20)17-6-2-3-7-18(17)25(31)35/h2-3,6-7,9-10,12,14,19,21,32H,4-5,8,11,13,26-27H2,1H3,(H,28,34)(H,30,33)/t14?,19-,21+/m0/s1
InChIKeyUGGOZCNOLCCSON-BVLLHJTKSA-N
XLogP0.99
TPSA163.14 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide with MolForge

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Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[(5S)-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxo-6-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]hexyl]carbamate
CID 59964905
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18307725
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 18308915
2,6-diamino-N-[5-amino-6-[4-[[2-amino-6-(2,6-diaminohexanoylamino)hexanoyl]amino]anilino]-6-oxohexyl]hexanamide
CID 58984407
2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 145456781
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18310173
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18310116
(2S)-2,6-diamino-N-[3-[[6-[3-[[(2S)-2,6-diaminohexanoyl]amino]propanoylamino]-9,10-dioxoanthracen-2-yl]amino]-3-oxopropyl]hexanamide
CID 25107498
2,5-diamino-N-(5-methyl-7-oxo-8H-naphthalen-2-yl)pentanamide
CID 139211300
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18307506
2,6-diamino-N-(4-methoxy-3-methylphenyl)hexanamide
CID 123418286
(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide
CID 57321874

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide (CID 59964909) is (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide is CC(O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2.
What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide?
The InChIKey is UGGOZCNOLCCSON-BVLLHJTKSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-14(32)21(30-23(33)19(27)8-4-5-11-26)24(34)28-16-9-10-20-15(12-16)13-31-22(29-20)17-6-2-3-7-18(17)25(31)35/h2-3,6-7,9-10,12,14,19,21,32H,4-5,8,11,13,26-27H2,1H3,(H,28,34)(H,30,33)/t14?,19-,21+/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide has a molecular weight of 478.55 g/mol, XLogP of 0.99, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide is sourced from PubChem (CID 59964909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).