2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid

C27H34N4O7 — CID 70048237

IUPAC2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCN)cc1
InChIInChI=1S/C27H34N4O7/c1-37-21-11-9-19(10-12-21)16-22(29-27(36)38-18-20-6-3-2-4-7-20)25(34)31-15-14-30(17-24(32)33)26(35)23(31)8-5-13-28/h2-4,6-7,9-12,22-23H,5,8,13-18,28H2,1H3,(H,29,36)(H,32,33)/t22?,23-/m0/s1
InChIKeyMQGGKVAQHUQZEW-WCSIJFPASA-N
MW526.59 g/mol
LogP1.40
Rot. Bonds12

About 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid

2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 70048237) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID70048237
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Name2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid
SMILESCOc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCN)cc1
InChIInChI=1S/C27H34N4O7/c1-37-21-11-9-19(10-12-21)16-22(29-27(36)38-18-20-6-3-2-4-7-20)25(34)31-15-14-30(17-24(32)33)26(35)23(31)8-5-13-28/h2-4,6-7,9-12,22-23H,5,8,13-18,28H2,1H3,(H,29,36)(H,32,33)/t22?,23-/m0/s1
InChIKeyMQGGKVAQHUQZEW-WCSIJFPASA-N
XLogP1.40
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-4-[(2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxo-3-[3-(phenylmethoxycarbonylamino)propyl]piperazin-1-yl]acetic acid
CID 54425150
2-[4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-oxopiperazin-1-yl]acetic acid
CID 19361526
2-[3-(3-aminopropyl)-2-oxo-4-[2-(phenylmethoxycarbonylamino)acetyl]piperazin-1-yl]acetic acid
CID 22435562
2-[4-[2-[[4-[[amino-(methoxycarbonylamino)methylidene]amino]benzoyl]amino]-3-(4-methoxyphenyl)propanoyl]-3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-2-oxopiperazin-1-yl]acetic acid
CID 135597452
2-[3-methoxycarbonyl-2-oxo-4-[2-(phenylmethoxycarbonylamino)propanoyl]piperazin-1-yl]acetic acid
CID 21200229
2-[(3S)-3-(2-methoxy-2-oxoethyl)-4-[(2S)-3-(4-methoxyphenyl)-2-[[4-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid
CID 10699484
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 135082555

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid (CID 70048237) is 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid is COc1ccc(CC(NC(=O)OCc2ccccc2)C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCCN)cc1.
What is the InChIKey of 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is MQGGKVAQHUQZEW-WCSIJFPASA-N. The full InChI is InChI=1S/C27H34N4O7/c1-37-21-11-9-19(10-12-21)16-22(29-27(36)38-18-20-6-3-2-4-7-20)25(34)31-15-14-30(17-24(32)33)26(35)23(31)8-5-13-28/h2-4,6-7,9-12,22-23H,5,8,13-18,28H2,1H3,(H,29,36)(H,32,33)/t22?,23-/m0/s1.
What are the key properties of 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid?
2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 526.59 g/mol, XLogP of 1.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3-aminopropyl)-4-[3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 70048237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).