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

C31H44N8O8S — CID 170035707

IUPACN-[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
SMILESCC(C)(SCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)[C@H](N)C(N)=O
InChIInChI=1S/C31H44N8O8S/c1-31(2,28(32)29(33)46)48-19-37-24(42)17-36-30(47)21(15-20-9-5-3-6-10-20)38-25(43)18-35-23(41)16-34-22(40)11-7-4-8-14-39-26(44)12-13-27(39)45/h3,5-6,9-10,12-13,21,28H,4,7-8,11,14-19,32H2,1-2H3,(H2,33,46)(H,34,40)(H,35,41)(H,36,47)(H,37,42)(H,38,43)/t21-,28+/m0/s1
InChIKeyBYGHXBHZPYRFRI-RBTNQOKQSA-N
MW688.81 g/mol
LogP-2.05
Rot. Bonds21

About 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

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 (PubChem CID 170035707) has the molecular formula C31H44N8O8S and a molecular weight of 688.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170035707
Molecular FormulaC31H44N8O8S
Molecular Weight688.81 g/mol
Exact Mass688.30
IUPAC NameN-[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
SMILESCC(C)(SCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)[C@H](N)C(N)=O
InChIInChI=1S/C31H44N8O8S/c1-31(2,28(32)29(33)46)48-19-37-24(42)17-36-30(47)21(15-20-9-5-3-6-10-20)38-25(43)18-35-23(41)16-34-22(40)11-7-4-8-14-39-26(44)12-13-27(39)45/h3,5-6,9-10,12-13,21,28H,4,7-8,11,14-19,32H2,1-2H3,(H2,33,46)(H,34,40)(H,35,41)(H,36,47)(H,37,42)(H,38,43)/t21-,28+/m0/s1
InChIKeyBYGHXBHZPYRFRI-RBTNQOKQSA-N
XLogP-2.05
TPSA251.99 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 5-2.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[[[2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methylsulfanyl]-N,4-dimethylpentanamide
CID 170088458
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
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-[[(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
2-[[[2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 175012234
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
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
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 118066589
(2S)-2-[[2-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetyl]amino]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide
CID 171536017
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]hexanamide
CID 170735798
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(SCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)[C@H](N)C(N)=O.
What is the InChIKey of 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?
The InChIKey is BYGHXBHZPYRFRI-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H44N8O8S/c1-31(2,28(32)29(33)46)48-19-37-24(42)17-36-30(47)21(15-20-9-5-3-6-10-20)38-25(43)18-35-23(41)16-34-22(40)11-7-4-8-14-39-26(44)12-13-27(39)45/h3,5-6,9-10,12-13,21,28H,4,7-8,11,14-19,32H2,1-2H3,(H2,33,46)(H,34,40)(H,35,41)(H,36,47)(H,37,42)(H,38,43)/t21-,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.81 g/mol, XLogP of -2.05, 21 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170035707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).