3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane

C32H47N7O8 — CID 143769254

IUPAC3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane
SMILESCC.NC(=O)C(N)CCCCNC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C30H41N7O8.C2H6/c31-21-11-9-19(10-12-21)16-24(29(42)43)36-26(39)17-35-28(41)23(37-30(44)45-18-20-6-2-1-3-7-20)13-14-25(38)34-15-5-4-8-22(32)27(33)40;1-2/h1-3,6-7,9-12,22-24H,4-5,8,13-18,31-32H2,(H2,33,40)(H,34,38)(H,35,41)(H,36,39)(H,37,44)(H,42,43);1-2H3
InChIKeyPSNWXTUYHNPTFX-UHFFFAOYSA-N
MW657.77 g/mol
LogP0.70
Rot. Bonds19

About 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane

3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane (PubChem CID 143769254) has the molecular formula C32H47N7O8 and a molecular weight of 657.77 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane
PubChem CID143769254
Molecular FormulaC32H47N7O8
Molecular Weight657.77 g/mol
Exact Mass657.35
IUPAC Name3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane
SMILESCC.NC(=O)C(N)CCCCNC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C30H41N7O8.C2H6/c31-21-11-9-19(10-12-21)16-24(29(42)43)36-26(39)17-35-28(41)23(37-30(44)45-18-20-6-2-1-3-7-20)13-14-25(38)34-15-5-4-8-22(32)27(33)40;1-2/h1-3,6-7,9-12,22-24H,4-5,8,13-18,31-32H2,(H2,33,40)(H,34,38)(H,35,41)(H,36,39)(H,37,44)(H,42,43);1-2H3
InChIKeyPSNWXTUYHNPTFX-UHFFFAOYSA-N
XLogP0.70
TPSA258.06 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 50.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}

Analyze 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane with MolForge

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Related Compounds

(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
3-(4-aminophenyl)-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid;3-[4-(ethylamino)phenyl]-2-[[(5S)-8-[5-(methylcarbamoyl)heptylamino]-4,8-dioxo-5-(phenylmethoxycarbonylamino)octanoyl]amino]propanoic acid
CID 158866788
(2S)-3-phenyl-2-[[2-[[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]acetyl]amino]propanoic acid
CID 14694143
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[5-amino-6-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-6-oxohexyl]carbamate
CID 123583612
(2S)-2-[[2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 101112207
4-amino-5-[[5-amino-1-[[2-[(1-carboxy-2-phenylethyl)amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18264989
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729
(2S)-2-amino-3-phenylpropanamide;benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate;(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoic acid;hydrochloride
CID 159407261
(2S)-3-(4-hydroxyphenyl)-2-[3-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 71818902

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane?
The IUPAC name of 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane (CID 143769254) is 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane.
What is the SMILES notation for 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane?
The canonical SMILES for 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane is CC.NC(=O)C(N)CCCCNC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(N)cc1)C(=O)O.
What is the InChIKey of 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane?
The InChIKey is PSNWXTUYHNPTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O8.C2H6/c31-21-11-9-19(10-12-21)16-24(29(42)43)36-26(39)17-35-28(41)23(37-30(44)45-18-20-6-2-1-3-7-20)13-14-25(38)34-15-5-4-8-22(32)27(33)40;1-2/h1-3,6-7,9-12,22-24H,4-5,8,13-18,31-32H2,(H2,33,40)(H,34,38)(H,35,41)(H,36,39)(H,37,44)(H,42,43);1-2H3.
What are the key properties of 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane?
3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane has a molecular weight of 657.77 g/mol, XLogP of 0.70, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-[[2-[[5-[(5,6-diamino-6-oxohexyl)amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]propanoic acid;ethane is sourced from PubChem (CID 143769254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).