(2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

C31H35N5O6 — CID 10393307

IUPAC(2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)O
InChIInChI=1S/C31H35N5O6/c1-18(2)15-24(28(38)35-25(27(37)32-3)16-19-9-5-4-6-10-19)33-23(31(41)42)13-14-36-29(39)21-17-20-11-7-8-12-22(20)34-26(21)30(36)40/h4-12,17-18,23-25,33H,13-16H2,1-3H3,(H,32,37)(H,35,38)(H,41,42)/t23-,24+,25+/m1/s1
InChIKeyBDRKJDRHTIDJDK-DSITVLBTSA-N
MW573.65 g/mol
LogP2.15
Rot. Bonds13

About (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10393307) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID10393307
Molecular FormulaC31H35N5O6
Molecular Weight573.65 g/mol
Exact Mass573.26
IUPAC Name(2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)O
InChIInChI=1S/C31H35N5O6/c1-18(2)15-24(28(38)35-25(27(37)32-3)16-19-9-5-4-6-10-19)33-23(31(41)42)13-14-36-29(39)21-17-20-11-7-8-12-22(20)34-26(21)30(36)40/h4-12,17-18,23-25,33H,13-16H2,1-3H3,(H,32,37)(H,35,38)(H,41,42)/t23-,24+,25+/m1/s1
InChIKeyBDRKJDRHTIDJDK-DSITVLBTSA-N
XLogP2.15
TPSA157.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10393307) is (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is BDRKJDRHTIDJDK-DSITVLBTSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-18(2)15-24(28(38)35-25(27(37)32-3)16-19-9-5-4-6-10-19)33-23(31(41)42)13-14-36-29(39)21-17-20-11-7-8-12-22(20)34-26(21)30(36)40/h4-12,17-18,23-25,33H,13-16H2,1-3H3,(H,32,37)(H,35,38)(H,41,42)/t23-,24+,25+/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 573.65 g/mol, XLogP of 2.15, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxopyrrolo[3,4-b]quinolin-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10393307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).