benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate

C34H51N5O6S — CID 44530986

IUPACbenzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
SMILESCC(C)CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C34H51N5O6S/c1-25(2)12-11-18-30(39(44)24-40)28(22-26-13-5-3-6-14-26)31(41)37-29(32(42)38-33-35-20-21-46-33)17-9-10-19-36-34(43)45-23-27-15-7-4-8-16-27/h4,7-8,15-16,20-21,24-26,28-30,44H,3,5-6,9-14,17-19,22-23H2,1-2H3,(H,36,43)(H,37,41)(H,35,38,42)/t28-,29+,30+/m1/s1
InChIKeyHYGJDHSRTQCILJ-NGDRWEMDSA-N
MW657.88 g/mol
LogP6.29
Rot. Bonds20

About benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate

benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate (PubChem CID 44530986) has the molecular formula C34H51N5O6S and a molecular weight of 657.88 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
PubChem CID44530986
Molecular FormulaC34H51N5O6S
Molecular Weight657.88 g/mol
Exact Mass657.36
IUPAC Namebenzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
SMILESCC(C)CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)N(O)C=O
InChIInChI=1S/C34H51N5O6S/c1-25(2)12-11-18-30(39(44)24-40)28(22-26-13-5-3-6-14-26)31(41)37-29(32(42)38-33-35-20-21-46-33)17-9-10-19-36-34(43)45-23-27-15-7-4-8-16-27/h4,7-8,15-16,20-21,24-26,28-30,44H,3,5-6,9-14,17-19,22-23H2,1-2H3,(H,36,43)(H,37,41)(H,35,38,42)/t28-,29+,30+/m1/s1
InChIKeyHYGJDHSRTQCILJ-NGDRWEMDSA-N
XLogP6.29
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate (CID 44530986) is benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate is CC(C)CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)N(O)C=O.
What is the InChIKey of benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
The InChIKey is HYGJDHSRTQCILJ-NGDRWEMDSA-N. The full InChI is InChI=1S/C34H51N5O6S/c1-25(2)12-11-18-30(39(44)24-40)28(22-26-13-5-3-6-14-26)31(41)37-29(32(42)38-33-35-20-21-46-33)17-9-10-19-36-34(43)45-23-27-15-7-4-8-16-27/h4,7-8,15-16,20-21,24-26,28-30,44H,3,5-6,9-14,17-19,22-23H2,1-2H3,(H,36,43)(H,37,41)(H,35,38,42)/t28-,29+,30+/m1/s1.
What are the key properties of benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate has a molecular weight of 657.88 g/mol, XLogP of 6.29, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[[(2R,3S)-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]-7-methyloctanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 44530986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).