2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide

C28H39N9O10 — CID 70794463

IUPAC2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(CCCCN)C(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C28H39N9O10/c1-16(38)33-19(15-32-21(40)10-13-37-24(43)7-8-25(37)44)28(47)34-17(4-2-3-11-29)27(46)35-18(26(30)45)14-31-20(39)9-12-36-22(41)5-6-23(36)42/h5-8,17-19H,2-4,9-15,29H2,1H3,(H2,30,45)(H,31,39)(H,32,40)(H,33,38)(H,34,47)(H,35,46)
InChIKeyOCLDJQZTHYOKLB-UHFFFAOYSA-N
MW661.67 g/mol
LogP-5.06
Rot. Bonds20

About 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide

2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide (PubChem CID 70794463) has the molecular formula C28H39N9O10 and a molecular weight of 661.67 g/mol. Its IUPAC name is 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide
PubChem CID70794463
Molecular FormulaC28H39N9O10
Molecular Weight661.67 g/mol
Exact Mass661.28
IUPAC Name2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide
SMILESCC(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(CCCCN)C(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C28H39N9O10/c1-16(38)33-19(15-32-21(40)10-13-37-24(43)7-8-25(37)44)28(47)34-17(4-2-3-11-29)27(46)35-18(26(30)45)14-31-20(39)9-12-36-22(41)5-6-23(36)42/h5-8,17-19H,2-4,9-15,29H2,1H3,(H2,30,45)(H,31,39)(H,32,40)(H,33,38)(H,34,47)(H,35,46)
InChIKeyOCLDJQZTHYOKLB-UHFFFAOYSA-N
XLogP-5.06
TPSA289.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.67
LogP ≤ 5-5.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide with MolForge

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Related Compounds

N-(5,6-Diamino-6-oxohexyl)-2,5-dihydro-2,5-dioxo-1H-pyrrole-1-propanamide, (S)-
CID 57832067
N,N'-(6-(6-aminohexylamino)-6-oxohexane-1,5-diyl)bis(3-maleimido-propanamide)
CID 121234077
Bis-maleimides-amine trifluoroacetate
CID 131876673
2-(2-methoxyethoxy)ethyl N-[1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-6-[2-(2-methoxyethoxy)ethoxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 18339258
(2S)-2,6-bis(hexanoylamino)-N-prop-2-enoylhexanamide
CID 18639396
3-(2,5-dioxopyrrol-1-yl)-N-[5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide
CID 20710718
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxooctyl]propanamide
CID 20755665
2-(2,5-dioxopyrrol-1-yl)-N-[6-oxo-5-(2-oxopropylamino)octyl]acetamide
CID 20778308
2,6-bis(tert-butylamino)-N-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]hexanamide
CID 21042087
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(2-oxopropylamino)hexanamide
CID 21299471
3-(2,5-dioxopyrrol-1-yl)-N-[5-(ethylamino)-6-oxoheptyl]propanamide
CID 21299485
6-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 21299504

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide (CID 70794463) is 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide is CC(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(=O)NC(CCCCN)C(=O)NC(CNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide?
The InChIKey is OCLDJQZTHYOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O10/c1-16(38)33-19(15-32-21(40)10-13-37-24(43)7-8-25(37)44)28(47)34-17(4-2-3-11-29)27(46)35-18(26(30)45)14-31-20(39)9-12-36-22(41)5-6-23(36)42/h5-8,17-19H,2-4,9-15,29H2,1H3,(H2,30,45)(H,31,39)(H,32,40)(H,33,38)(H,34,47)(H,35,46).
What are the key properties of 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide?
2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 661.67 g/mol, XLogP of -5.06, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-6-amino-N-[1-amino-3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 70794463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).