2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione

C29H41N7O13 — CID 175055762

IUPAC2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
SMILESCC(C)C(N)C(=O)O.NC(=O)NCCCC(N)C(=O)O.Nc1ccc(CO)cc1.O=C(O)Oc1ccc([N+](=O)[O-])cc1.O=C1C=CC(=O)N1
InChIInChI=1S/C7H5NO5.C7H9NO.C6H13N3O3.C5H11NO2.C4H3NO2/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;8-7-3-1-6(5-9)2-4-7;7-4(5(10)11)2-1-3-9-6(8)12;1-3(2)4(6)5(7)8;6-3-1-2-4(7)5-3/h1-4H,(H,9,10);1-4,9H,5,8H2;4H,1-3,7H2,(H,10,11)(H3,8,9,12);3-4H,6H2,1-2H3,(H,7,8);1-2H,(H,5,6,7)
InChIKeyGVTAYLWNFJBWLD-UHFFFAOYSA-N
MW695.68 g/mol
LogP0.51
Rot. Bonds10

About 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione

2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione (PubChem CID 175055762) has the molecular formula C29H41N7O13 and a molecular weight of 695.68 g/mol. Its IUPAC name is 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione.

Molecular Properties

Compound Name2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
PubChem CID175055762
Molecular FormulaC29H41N7O13
Molecular Weight695.68 g/mol
Exact Mass695.28
IUPAC Name2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione
SMILESCC(C)C(N)C(=O)O.NC(=O)NCCCC(N)C(=O)O.Nc1ccc(CO)cc1.O=C(O)Oc1ccc([N+](=O)[O-])cc1.O=C1C=CC(=O)N1
InChIInChI=1S/C7H5NO5.C7H9NO.C6H13N3O3.C5H11NO2.C4H3NO2/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;8-7-3-1-6(5-9)2-4-7;7-4(5(10)11)2-1-3-9-6(8)12;1-3(2)4(6)5(7)8;6-3-1-2-4(7)5-3/h1-4H,(H,9,10);1-4,9H,5,8H2;4H,1-3,7H2,(H,10,11)(H3,8,9,12);3-4H,6H2,1-2H3,(H,7,8);1-2H,(H,5,6,7)
InChIKeyGVTAYLWNFJBWLD-UHFFFAOYSA-N
XLogP0.51
TPSA363.85 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.68
LogP ≤ 50.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate
CID 174217270
(4-aminophenyl)methanol;bis(4-nitrophenyl) carbonate;(2S)-5-(carbamoylamino)-2-[(1-ethoxycarbonylcyclobutanecarbonyl)amino]pentanoic acid;chloromethane;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate;ethyl 1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]cyclobutane-1-carboxylate
CID 157293802
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 157146605
2-amino-12-(4-nitrophenoxy)dodecanoic acid
CID 145451105
(2S)-2-amino-5-(4-nitrophenoxy)-5-oxopentanoic acid
CID 71443717
2-amino-3-methylbutanoic acid;pyrrole-2,5-dione
CID 69198305
2-amino-5-(carbamoylamino)pentanoic acid;carbamoyl 4-aminobenzoate
CID 155319443
(2S)-2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 157276797
2-amino-N-[6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide
CID 160657503
(2S)-2-amino-N-[(3S)-6-(carbamoylamino)-1-[4-(hydroxymethyl)phenyl]-2-oxohexan-3-yl]-3-methylbutanamide;(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxoheptanamide;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;ethane;heptanoic acid
CID 158297488
[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 154724812

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
The IUPAC name of 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione (CID 175055762) is 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione.
What is the SMILES notation for 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
The canonical SMILES for 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione is CC(C)C(N)C(=O)O.NC(=O)NCCCC(N)C(=O)O.Nc1ccc(CO)cc1.O=C(O)Oc1ccc([N+](=O)[O-])cc1.O=C1C=CC(=O)N1.
What is the InChIKey of 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
The InChIKey is GVTAYLWNFJBWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5.C7H9NO.C6H13N3O3.C5H11NO2.C4H3NO2/c9-7(10)13-6-3-1-5(2-4-6)8(11)12;8-7-3-1-6(5-9)2-4-7;7-4(5(10)11)2-1-3-9-6(8)12;1-3(2)4(6)5(7)8;6-3-1-2-4(7)5-3/h1-4H,(H,9,10);1-4,9H,5,8H2;4H,1-3,7H2,(H,10,11)(H3,8,9,12);3-4H,6H2,1-2H3,(H,7,8);1-2H,(H,5,6,7).
What are the key properties of 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione?
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione has a molecular weight of 695.68 g/mol, XLogP of 0.51, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-methylbutanoic acid;(4-aminophenyl)methanol;(4-nitrophenyl) hydrogen carbonate;pyrrole-2,5-dione is sourced from PubChem (CID 175055762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).