4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

C28H44N6O11 — CID 176552008

IUPAC4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)NC(CCCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)CCCN)cc1OC)C(N)=O
InChIInChI=1S/C28H44N6O11/c1-17(45-26(38)10-6-11-29)18-14-22(43-3)23(16-21(18)34(41)42)44-13-7-9-24(35)32-12-5-4-8-19(27(30)39)33-28(40)20(31-2)15-25(36)37/h14,16-17,19-20,31H,4-13,15,29H2,1-3H3,(H2,30,39)(H,32,35)(H,33,40)(H,36,37)
InChIKeyVKQPXXWFIVXWMC-UHFFFAOYSA-N
MW640.69 g/mol
LogP0.42
Rot. Bonds23

About 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid

4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (PubChem CID 176552008) has the molecular formula C28H44N6O11 and a molecular weight of 640.69 g/mol. Its IUPAC name is 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
PubChem CID176552008
Molecular FormulaC28H44N6O11
Molecular Weight640.69 g/mol
Exact Mass640.31
IUPAC Name4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)O)C(=O)NC(CCCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)CCCN)cc1OC)C(N)=O
InChIInChI=1S/C28H44N6O11/c1-17(45-26(38)10-6-11-29)18-14-22(43-3)23(16-21(18)34(41)42)44-13-7-9-24(35)32-12-5-4-8-19(27(30)39)33-28(40)20(31-2)15-25(36)37/h14,16-17,19-20,31H,4-13,15,29H2,1-3H3,(H2,30,39)(H,32,35)(H,33,40)(H,36,37)
InChIKeyVKQPXXWFIVXWMC-UHFFFAOYSA-N
XLogP0.42
TPSA264.54 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.69
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 5-trimethoxysilylpentanoate
CID 102027643
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
3-azaniumylpropyl-[4-[3-[4-[4-[1-[3-[3-[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]-2-[[3-[1-[4-[4-[3-[4-(3-azaniumylpropylazaniumyl)butylazaniumyl]propylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]propanoyloxy]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]propylazaniumyl]butyl]azanium nonachloride
CID 44631081
2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethanamine;ethane;prop-2-enyl 2-[1-[5-methoxy-2-nitro-4-(4-oxobutoxy)phenyl]ethoxycarbonylamino]-5-(methylamino)pentanoate
CID 178022663
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
4-[4-[1-[6-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 11157976

Frequently Asked Questions

What is the IUPAC name of 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid (CID 176552008) is 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is CNC(CC(=O)O)C(=O)NC(CCCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(C)OC(=O)CCCN)cc1OC)C(N)=O.
What is the InChIKey of 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
The InChIKey is VKQPXXWFIVXWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O11/c1-17(45-26(38)10-6-11-29)18-14-22(43-3)23(16-21(18)34(41)42)44-13-7-9-24(35)32-12-5-4-8-19(27(30)39)33-28(40)20(31-2)15-25(36)37/h14,16-17,19-20,31H,4-13,15,29H2,1-3H3,(H2,30,39)(H,32,35)(H,33,40)(H,36,37).
What are the key properties of 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid?
4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid has a molecular weight of 640.69 g/mol, XLogP of 0.42, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-6-[4-[4-[1-(4-aminobutanoyloxy)ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]-1-oxohexan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 176552008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).