5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid

C25H37N3O8 — CID 67852572

IUPAC5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](C)C(=O)N1CCCOCCC1C(=O)O
InChIInChI=1S/C25H37N3O8/c1-18(22(29)28-14-8-15-35-16-12-21(28)23(30)31)27-20(24(32)34-2)11-6-7-13-26-25(33)36-17-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,27H,6-8,11-17H2,1-2H3,(H,26,33)(H,30,31)/t18-,20-,21?/m0/s1
InChIKeyKWKMXXPIYDEFKY-WZENJKSDSA-N
MW507.58 g/mol
LogP1.70
Rot. Bonds12

About 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid

5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid (PubChem CID 67852572) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid
PubChem CID67852572
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](C)C(=O)N1CCCOCCC1C(=O)O
InChIInChI=1S/C25H37N3O8/c1-18(22(29)28-14-8-15-35-16-12-21(28)23(30)31)27-20(24(32)34-2)11-6-7-13-26-25(33)36-17-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,27H,6-8,11-17H2,1-2H3,(H,26,33)(H,30,31)/t18-,20-,21?/m0/s1
InChIKeyKWKMXXPIYDEFKY-WZENJKSDSA-N
XLogP1.70
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54232398
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl] morpholine-4-carboxylate
CID 57046611
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid?
The IUPAC name of 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid (CID 67852572) is 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid.
What is the SMILES notation for 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid?
The canonical SMILES for 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N[C@@H](C)C(=O)N1CCCOCCC1C(=O)O.
What is the InChIKey of 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid?
The InChIKey is KWKMXXPIYDEFKY-WZENJKSDSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-18(22(29)28-14-8-15-35-16-12-21(28)23(30)31)27-20(24(32)34-2)11-6-7-13-26-25(33)36-17-19-9-4-3-5-10-19/h3-5,9-10,18,20-21,27H,6-8,11-17H2,1-2H3,(H,26,33)(H,30,31)/t18-,20-,21?/m0/s1.
What are the key properties of 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid?
5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid has a molecular weight of 507.58 g/mol, XLogP of 1.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]propanoyl]-1,5-oxazocane-4-carboxylic acid is sourced from PubChem (CID 67852572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).