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

C33H43N3O8 — CID 23649126

IUPACbenzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESCCCCCC[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/C33H43N3O8/c1-3-4-5-12-18-26-28(44-31(26)39)30(38)34-20-13-19-27(32(40)42-21-24-14-8-6-9-15-24)36-29(37)23(2)35-33(41)43-22-25-16-10-7-11-17-25/h6-11,14-17,23,26-28H,3-5,12-13,18-22H2,1-2H3,(H,34,38)(H,35,41)(H,36,37)/t23-,26-,27-,28+/m0/s1
InChIKeyFOAWQVCSTWCVPS-QWMXJGQVSA-N
MW609.72 g/mol
LogP3.94
Rot. Bonds18

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

benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (PubChem CID 23649126) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
PubChem CID23649126
Molecular FormulaC33H43N3O8
Molecular Weight609.72 g/mol
Exact Mass609.31
IUPAC Namebenzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
SMILESCCCCCC[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/C33H43N3O8/c1-3-4-5-12-18-26-28(44-31(26)39)30(38)34-20-13-19-27(32(40)42-21-24-14-8-6-9-15-24)36-29(37)23(2)35-33(41)43-22-25-16-10-7-11-17-25/h6-11,14-17,23,26-28H,3-5,12-13,18-22H2,1-2H3,(H,34,38)(H,35,41)(H,36,37)/t23-,26-,27-,28+/m0/s1
InChIKeyFOAWQVCSTWCVPS-QWMXJGQVSA-N
XLogP3.94
TPSA149.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 53.94
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)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate (CID 23649126) is benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is CCCCCC[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)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
The InChIKey is FOAWQVCSTWCVPS-QWMXJGQVSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-3-4-5-12-18-26-28(44-31(26)39)30(38)34-20-13-19-27(32(40)42-21-24-14-8-6-9-15-24)36-29(37)23(2)35-33(41)43-22-25-16-10-7-11-17-25/h6-11,14-17,23,26-28H,3-5,12-13,18-22H2,1-2H3,(H,34,38)(H,35,41)(H,36,37)/t23-,26-,27-,28+/m0/s1.
What are the key properties of benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate?
benzyl (2S)-5-[[(2R,3S)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate has a molecular weight of 609.72 g/mol, XLogP of 3.94, 18 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)-3-hexyl-4-oxooxetane-2-carbonyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate is sourced from PubChem (CID 23649126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).