benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

C30H37N3O8 — CID 11541428

IUPACbenzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H37N3O8/c1-3-11-23-25(41-28(23)36)27(35)31-17-10-16-24(29(37)39-18-21-12-6-4-7-13-21)33-26(34)20(2)32-30(38)40-19-22-14-8-5-9-15-22/h4-9,12-15,20,23-25H,3,10-11,16-19H2,1-2H3,(H,31,35)(H,32,38)(H,33,34)/t20-,23-,24-,25+/m0/s1
InChIKeyLYBGSJVQPXDWND-WAABAYLZSA-N
MW567.64 g/mol
LogP2.77
Rot. Bonds15

About benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate

benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (PubChem CID 11541428) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
PubChem CID11541428
Molecular FormulaC30H37N3O8
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Namebenzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESCCC[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H37N3O8/c1-3-11-23-25(41-28(23)36)27(35)31-17-10-16-24(29(37)39-18-21-12-6-4-7-13-21)33-26(34)20(2)32-30(38)40-19-22-14-8-5-9-15-22/h4-9,12-15,20,23-25H,3,10-11,16-19H2,1-2H3,(H,31,35)(H,32,38)(H,33,34)/t20-,23-,24-,25+/m0/s1
InChIKeyLYBGSJVQPXDWND-WAABAYLZSA-N
XLogP2.77
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (CID 11541428) is benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is CCC[C@@H]1C(=O)O[C@H]1C(=O)NCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The InChIKey is LYBGSJVQPXDWND-WAABAYLZSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-3-11-23-25(41-28(23)36)27(35)31-17-10-16-24(29(37)39-18-21-12-6-4-7-13-21)33-26(34)20(2)32-30(38)40-19-22-14-8-5-9-15-22/h4-9,12-15,20,23-25H,3,10-11,16-19H2,1-2H3,(H,31,35)(H,32,38)(H,33,34)/t20-,23-,24-,25+/m0/s1.
What are the key properties of benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate has a molecular weight of 567.64 g/mol, XLogP of 2.77, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[[(2R,3S)-4-oxo-3-propyloxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 11541428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).