(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

C29H39N7O6 — CID 10257654

IUPAC(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
SMILESCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C29H39N7O6/c1-16(2)13-23(25(38)35-21(24(37)32-3)9-6-11-33-29(30)31)34-22(28(41)42)10-12-36-26(39)19-14-17-7-4-5-8-18(17)15-20(19)27(36)40/h4-5,7-8,14-16,21-23,34H,6,9-13H2,1-3H3,(H,32,37)(H,35,38)(H,41,42)(H4,30,31,33)/t21-,22+,23-/m0/s1
InChIKeyLGAMBGLWTORDNW-ZRBLBEILSA-N
MW581.67 g/mol
LogP0.57
Rot. Bonds15

About (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid

(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (PubChem CID 10257654) has the molecular formula C29H39N7O6 and a molecular weight of 581.67 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
PubChem CID10257654
Molecular FormulaC29H39N7O6
Molecular Weight581.67 g/mol
Exact Mass581.30
IUPAC Name(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid
SMILESCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIInChI=1S/C29H39N7O6/c1-16(2)13-23(25(38)35-21(24(37)32-3)9-6-11-33-29(30)31)34-22(28(41)42)10-12-36-26(39)19-14-17-7-4-5-8-18(17)15-20(19)27(36)40/h4-5,7-8,14-16,21-23,34H,6,9-13H2,1-3H3,(H,32,37)(H,35,38)(H,41,42)(H4,30,31,33)/t21-,22+,23-/m0/s1
InChIKeyLGAMBGLWTORDNW-ZRBLBEILSA-N
XLogP0.57
TPSA209.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 50.57
H-Bond Donors ≤ 56
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid (CID 10257654) is (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
The InChIKey is LGAMBGLWTORDNW-ZRBLBEILSA-N. The full InChI is InChI=1S/C29H39N7O6/c1-16(2)13-23(25(38)35-21(24(37)32-3)9-6-11-33-29(30)31)34-22(28(41)42)10-12-36-26(39)19-14-17-7-4-5-8-18(17)15-20(19)27(36)40/h4-5,7-8,14-16,21-23,34H,6,9-13H2,1-3H3,(H,32,37)(H,35,38)(H,41,42)(H4,30,31,33)/t21-,22+,23-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid?
(2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid has a molecular weight of 581.67 g/mol, XLogP of 0.57, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(1,3-dioxobenzo[f]isoindol-2-yl)butanoic acid is sourced from PubChem (CID 10257654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).