(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

C34H47N5O7 — CID 10077849

IUPAC(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H47N5O7/c1-21(2)17-28(30(40)35-10-12-38-13-15-46-16-14-38)37-31(41)29(18-22(3)4)36-27(34(44)45)9-11-39-32(42)25-19-23-7-5-6-8-24(23)20-26(25)33(39)43/h5-8,19-22,27-29,36H,9-18H2,1-4H3,(H,35,40)(H,37,41)(H,44,45)/t27-,28+,29+/m1/s1
InChIKeyOVKVSVACJPYFHM-ULNSLHSMSA-N
MW637.78 g/mol
LogP2.26
Rot. Bonds16

About (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid

(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (PubChem CID 10077849) has the molecular formula C34H47N5O7 and a molecular weight of 637.78 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
PubChem CID10077849
Molecular FormulaC34H47N5O7
Molecular Weight637.78 g/mol
Exact Mass637.35
IUPAC Name(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1
InChIInChI=1S/C34H47N5O7/c1-21(2)17-28(30(40)35-10-12-38-13-15-46-16-14-38)37-31(41)29(18-22(3)4)36-27(34(44)45)9-11-39-32(42)25-19-23-7-5-6-8-24(23)20-26(25)33(39)43/h5-8,19-22,27-29,36H,9-18H2,1-4H3,(H,35,40)(H,37,41)(H,44,45)/t27-,28+,29+/m1/s1
InChIKeyOVKVSVACJPYFHM-ULNSLHSMSA-N
XLogP2.26
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.78
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-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-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid (CID 10077849) is (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCN1CCOCC1.
What is the InChIKey of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
The InChIKey is OVKVSVACJPYFHM-ULNSLHSMSA-N. The full InChI is InChI=1S/C34H47N5O7/c1-21(2)17-28(30(40)35-10-12-38-13-15-46-16-14-38)37-31(41)29(18-22(3)4)36-27(34(44)45)9-11-39-32(42)25-19-23-7-5-6-8-24(23)20-26(25)33(39)43/h5-8,19-22,27-29,36H,9-18H2,1-4H3,(H,35,40)(H,37,41)(H,44,45)/t27-,28+,29+/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid?
(2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid has a molecular weight of 637.78 g/mol, XLogP of 2.26, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-(2-morpholin-4-ylethylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]butanoic acid is sourced from PubChem (CID 10077849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).