3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid

C30H45N3O6 — CID 70244620

IUPAC3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid
SMILESC=CCCCCN(C)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCCC=C)CC(=O)O
InChIInChI=1S/C30H45N3O6/c1-4-6-8-15-21-33(3)29(37)26(32-28(36)25(22-27(34)35)18-10-7-5-2)19-13-14-20-31-30(38)39-23-24-16-11-9-12-17-24/h4-5,9,11-12,16-17,25-26H,1-2,6-8,10,13-15,18-23H2,3H3,(H,31,38)(H,32,36)(H,34,35)/t25?,26-/m0/s1
InChIKeyXIGJOYAYCJRHHZ-AMVUTOCUSA-N
MW543.71 g/mol
LogP4.83
Rot. Bonds21

About 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid

3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid (PubChem CID 70244620) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid
PubChem CID70244620
Molecular FormulaC30H45N3O6
Molecular Weight543.71 g/mol
Exact Mass543.33
IUPAC Name3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid
SMILESC=CCCCCN(C)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCCC=C)CC(=O)O
InChIInChI=1S/C30H45N3O6/c1-4-6-8-15-21-33(3)29(37)26(32-28(36)25(22-27(34)35)18-10-7-5-2)19-13-14-20-31-30(38)39-23-24-16-11-9-12-17-24/h4-5,9,11-12,16-17,25-26H,1-2,6-8,10,13-15,18-23H2,3H3,(H,31,38)(H,32,36)(H,34,35)/t25?,26-/m0/s1
InChIKeyXIGJOYAYCJRHHZ-AMVUTOCUSA-N
XLogP4.83
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]-methylamino]acetic acid
CID 166903633
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(prop-2-enylamino)hexan-2-yl]carbamate
CID 18638352
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]butanedioic acid
CID 159507037
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl-[2-[methyl-[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]ethyl]azanium chloride
CID 10580804
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate;tert-butyl (3R)-4-[[(2S)-1-amino-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-benzyl-4-oxobutanoate
CID 162151964
(2S)-2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 12901477

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid?
The IUPAC name of 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid (CID 70244620) is 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid.
What is the SMILES notation for 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid?
The canonical SMILES for 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid is C=CCCCCN(C)C(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)C(CCCC=C)CC(=O)O.
What is the InChIKey of 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid?
The InChIKey is XIGJOYAYCJRHHZ-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-4-6-8-15-21-33(3)29(37)26(32-28(36)25(22-27(34)35)18-10-7-5-2)19-13-14-20-31-30(38)39-23-24-16-11-9-12-17-24/h4-5,9,11-12,16-17,25-26H,1-2,6-8,10,13-15,18-23H2,3H3,(H,31,38)(H,32,36)(H,34,35)/t25?,26-/m0/s1.
What are the key properties of 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid?
3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid has a molecular weight of 543.71 g/mol, XLogP of 4.83, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-[hex-5-enyl(methyl)amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]oct-7-enoic acid is sourced from PubChem (CID 70244620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).