(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid

C30H33N5O8 — CID 10099961

IUPAC(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)O
InChIInChI=1S/C30H33N5O8/c1-15(2)11-22(27(39)33-23(26(38)31-3)12-16-7-5-4-6-8-16)32-21(30(42)43)9-10-35-28(40)19-13-17-18(14-20(19)29(35)41)25(37)34-24(17)36/h4-8,13-15,21-23,32H,9-12H2,1-3H3,(H,31,38)(H,33,39)(H,42,43)(H,34,36,37)/t21-,22+,23+/m1/s1
InChIKeyDXBIPBLPCDPKOH-VJBWXMMDSA-N
MW591.62 g/mol
LogP-0.24
Rot. Bonds13

About (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid

(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid (PubChem CID 10099961) has the molecular formula C30H33N5O8 and a molecular weight of 591.62 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid
PubChem CID10099961
Molecular FormulaC30H33N5O8
Molecular Weight591.62 g/mol
Exact Mass591.23
IUPAC Name(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)O
InChIInChI=1S/C30H33N5O8/c1-15(2)11-22(27(39)33-23(26(38)31-3)12-16-7-5-4-6-8-16)32-21(30(42)43)9-10-35-28(40)19-13-17-18(14-20(19)29(35)41)25(37)34-24(17)36/h4-8,13-15,21-23,32H,9-12H2,1-3H3,(H,31,38)(H,33,39)(H,42,43)(H,34,36,37)/t21-,22+,23+/m1/s1
InChIKeyDXBIPBLPCDPKOH-VJBWXMMDSA-N
XLogP-0.24
TPSA196.53 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid (CID 10099961) is (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCn1c(=O)c2cc3c(=O)[nH]c(=O)c3cc2c1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid?
The InChIKey is DXBIPBLPCDPKOH-VJBWXMMDSA-N. The full InChI is InChI=1S/C30H33N5O8/c1-15(2)11-22(27(39)33-23(26(38)31-3)12-16-7-5-4-6-8-16)32-21(30(42)43)9-10-35-28(40)19-13-17-18(14-20(19)29(35)41)25(37)34-24(17)36/h4-8,13-15,21-23,32H,9-12H2,1-3H3,(H,31,38)(H,33,39)(H,42,43)(H,34,36,37)/t21-,22+,23+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid?
(2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid has a molecular weight of 591.62 g/mol, XLogP of -0.24, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-(1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 10099961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).