N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C30H39N7O10 — CID 171831100

IUPACN-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESNC(=O)CC(=O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H39N7O10/c31-23(39)14-21(38)18-47-19-35-26(42)16-34-30(46)22(13-20-7-3-1-4-8-20)36-27(43)17-33-25(41)15-32-24(40)9-5-2-6-12-37-28(44)10-11-29(37)45/h1,3-4,7-8,10-11,22H,2,5-6,9,12-19H2,(H2,31,39)(H,32,40)(H,33,41)(H,34,46)(H,35,42)(H,36,43)
InChIKeyXZAQLXUBDQENRO-UHFFFAOYSA-N
MW657.68 g/mol
LogP-2.92
Rot. Bonds22

About N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 171831100) has the molecular formula C30H39N7O10 and a molecular weight of 657.68 g/mol. Its IUPAC name is N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID171831100
Molecular FormulaC30H39N7O10
Molecular Weight657.68 g/mol
Exact Mass657.28
IUPAC NameN-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESNC(=O)CC(=O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C30H39N7O10/c31-23(39)14-21(38)18-47-19-35-26(42)16-34-30(46)22(13-20-7-3-1-4-8-20)36-27(43)17-33-25(41)15-32-24(40)9-5-2-6-12-37-28(44)10-11-29(37)45/h1,3-4,7-8,10-11,22H,2,5-6,9,12-19H2,(H2,31,39)(H,32,40)(H,33,41)(H,34,46)(H,35,42)(H,36,43)
InChIKeyXZAQLXUBDQENRO-UHFFFAOYSA-N
XLogP-2.92
TPSA252.27 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.68
LogP ≤ 5-2.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide with MolForge

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Related Compounds

2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
(2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 163601812
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
N-[4-amino-1-[2-[2-[2-[2-[2-[2-[3-[[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 174351554
[2-[[1-[[2-[(3-aminocyclobutyl)methoxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetate
CID 170090614
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
(2R)-2-cyclopropyl-2-[[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 170120296
N-[2-[[2-[[(2S)-1-[[2-[[(3R)-3,4-diamino-2-methyl-4-oxobutan-2-yl]sulfanylmethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 170035707
(2S)-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(ethoxymethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 174223868
4-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-1-[[2-oxo-2-(3-oxopropylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]butanamide
CID 170019629

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 171831100) is N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is NC(=O)CC(=O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is XZAQLXUBDQENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O10/c31-23(39)14-21(38)18-47-19-35-26(42)16-34-30(46)22(13-20-7-3-1-4-8-20)36-27(43)17-33-25(41)15-32-24(40)9-5-2-6-12-37-28(44)10-11-29(37)45/h1,3-4,7-8,10-11,22H,2,5-6,9,12-19H2,(H2,31,39)(H,32,40)(H,33,41)(H,34,46)(H,35,42)(H,36,43).
What are the key properties of N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 657.68 g/mol, XLogP of -2.92, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[1-[[2-[(4-amino-2,4-dioxobutoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 171831100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).