benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C26H37N3O6 — CID 71655218

IUPACbenzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H37N3O6/c1-5-15(3)21-22(35-25(21)32)24(31)29-20-13-18(20)12-19(6-2)28-23(30)16(4)27-26(33)34-14-17-10-8-7-9-11-17/h7-11,15-16,18-22H,5-6,12-14H2,1-4H3,(H,27,33)(H,28,30)(H,29,31)/t15-,16-,18+,19+,20-,21-,22+/m0/s1
InChIKeyJAEGKMPTAHEARM-HOQRUEGKSA-N
MW487.60 g/mol
LogP2.68
Rot. Bonds12

About benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71655218) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID71655218
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Namebenzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H37N3O6/c1-5-15(3)21-22(35-25(21)32)24(31)29-20-13-18(20)12-19(6-2)28-23(30)16(4)27-26(33)34-14-17-10-8-7-9-11-17/h7-11,15-16,18-22H,5-6,12-14H2,1-4H3,(H,27,33)(H,28,30)(H,29,31)/t15-,16-,18+,19+,20-,21-,22+/m0/s1
InChIKeyJAEGKMPTAHEARM-HOQRUEGKSA-N
XLogP2.68
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 71655218) is benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JAEGKMPTAHEARM-HOQRUEGKSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-5-15(3)21-22(35-25(21)32)24(31)29-20-13-18(20)12-19(6-2)28-23(30)16(4)27-26(33)34-14-17-10-8-7-9-11-17/h7-11,15-16,18-22H,5-6,12-14H2,1-4H3,(H,27,33)(H,28,30)(H,29,31)/t15-,16-,18+,19+,20-,21-,22+/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 2.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2R)-1-[(1S,2S)-2-[[(2R,3S)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71655218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).