(2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid

C29H31N7O9 — CID 20835679

IUPAC(2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid
SMILESN[C@H](CC(CCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C29H31N7O9/c30-22(29(44)45)14-17(28(42)43)2-1-3-23(37)31-15-24(38)32-18-4-8-20(9-5-18)34-35-21-10-6-19(7-11-21)33-25(39)16-36-26(40)12-13-27(36)41/h4-13,17,22H,1-3,14-16,30H2,(H,31,37)(H,32,38)(H,33,39)(H,42,43)(H,44,45)/b35-34+/t17?,22-/m1/s1
InChIKeySWTLBOZBWQYMRX-LDKFVITOSA-N
MW621.61 g/mol
LogP1.69
Rot. Bonds16

About (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid

(2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid (PubChem CID 20835679) has the molecular formula C29H31N7O9 and a molecular weight of 621.61 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid
PubChem CID20835679
Molecular FormulaC29H31N7O9
Molecular Weight621.61 g/mol
Exact Mass621.22
IUPAC Name(2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid
SMILESN[C@H](CC(CCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C29H31N7O9/c30-22(29(44)45)14-17(28(42)43)2-1-3-23(37)31-15-24(38)32-18-4-8-20(9-5-18)34-35-21-10-6-19(7-11-21)33-25(39)16-36-26(40)12-13-27(36)41/h4-13,17,22H,1-3,14-16,30H2,(H,31,37)(H,32,38)(H,33,39)(H,42,43)(H,44,45)/b35-34+/t17?,22-/m1/s1
InChIKeySWTLBOZBWQYMRX-LDKFVITOSA-N
XLogP1.69
TPSA250.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.61
LogP ≤ 51.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid?
The IUPAC name of (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid (CID 20835679) is (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid.
What is the SMILES notation for (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid?
The canonical SMILES for (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid is N[C@H](CC(CCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid?
The InChIKey is SWTLBOZBWQYMRX-LDKFVITOSA-N. The full InChI is InChI=1S/C29H31N7O9/c30-22(29(44)45)14-17(28(42)43)2-1-3-23(37)31-15-24(38)32-18-4-8-20(9-5-18)34-35-21-10-6-19(7-11-21)33-25(39)16-36-26(40)12-13-27(36)41/h4-13,17,22H,1-3,14-16,30H2,(H,31,37)(H,32,38)(H,33,39)(H,42,43)(H,44,45)/b35-34+/t17?,22-/m1/s1.
What are the key properties of (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid?
(2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid has a molecular weight of 621.61 g/mol, XLogP of 1.69, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-4-[4-[[2-[4-[[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]pentanedioic acid is sourced from PubChem (CID 20835679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).