benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C33H41N7O6 — CID 44563622

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C33H41N7O6/c1-21(2)16-26(30(42)37-25(13-8-9-15-34)29(41)32-39-24-12-6-7-14-28(24)46-32)38-31(43)27(17-23-18-35-20-36-23)40-33(44)45-19-22-10-4-3-5-11-22/h3-7,10-12,14,18,20-21,25-27H,8-9,13,15-17,19,34H2,1-2H3,(H,35,36)(H,37,42)(H,38,43)(H,40,44)/t25-,26-,27-/m0/s1
InChIKeyUTLCPINLFWSMRF-QKDODKLFSA-N
MW631.73 g/mol
LogP3.42
Rot. Bonds17

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 44563622) has the molecular formula C33H41N7O6 and a molecular weight of 631.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
PubChem CID44563622
Molecular FormulaC33H41N7O6
Molecular Weight631.73 g/mol
Exact Mass631.31
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C33H41N7O6/c1-21(2)16-26(30(42)37-25(13-8-9-15-34)29(41)32-39-24-12-6-7-14-28(24)46-32)38-31(43)27(17-23-18-35-20-36-23)40-33(44)45-19-22-10-4-3-5-11-22/h3-7,10-12,14,18,20-21,25-27H,8-9,13,15-17,19,34H2,1-2H3,(H,35,36)(H,37,42)(H,38,43)(H,40,44)/t25-,26-,27-/m0/s1
InChIKeyUTLCPINLFWSMRF-QKDODKLFSA-N
XLogP3.42
TPSA194.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.73
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 44563622) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2o1.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UTLCPINLFWSMRF-QKDODKLFSA-N. The full InChI is InChI=1S/C33H41N7O6/c1-21(2)16-26(30(42)37-25(13-8-9-15-34)29(41)32-39-24-12-6-7-14-28(24)46-32)38-31(43)27(17-23-18-35-20-36-23)40-33(44)45-19-22-10-4-3-5-11-22/h3-7,10-12,14,18,20-21,25-27H,8-9,13,15-17,19,34H2,1-2H3,(H,35,36)(H,37,42)(H,38,43)(H,40,44)/t25-,26-,27-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 631.73 g/mol, XLogP of 3.42, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44563622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).