benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate

C26H37N5O6S — CID 44530984

IUPACbenzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)[C@H](C)N(O)C=O
InChIInChI=1S/C26H37N5O6S/c1-18(2)15-21(19(3)31(36)17-32)23(33)29-22(24(34)30-25-27-13-14-38-25)11-7-8-12-28-26(35)37-16-20-9-5-4-6-10-20/h4-6,9-10,13-14,17-19,21-22,36H,7-8,11-12,15-16H2,1-3H3,(H,28,35)(H,29,33)(H,27,30,34)/t19-,21+,22-/m0/s1
InChIKeyUXPAJKSRSGNFPQ-NNWRFLSQSA-N
MW547.68 g/mol
LogP3.56
Rot. Bonds16

About benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate

benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate (PubChem CID 44530984) has the molecular formula C26H37N5O6S and a molecular weight of 547.68 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
PubChem CID44530984
Molecular FormulaC26H37N5O6S
Molecular Weight547.68 g/mol
Exact Mass547.25
IUPAC Namebenzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate
SMILESCC(C)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)[C@H](C)N(O)C=O
InChIInChI=1S/C26H37N5O6S/c1-18(2)15-21(19(3)31(36)17-32)23(33)29-22(24(34)30-25-27-13-14-38-25)11-7-8-12-28-26(35)37-16-20-9-5-4-6-10-20/h4-6,9-10,13-14,17-19,21-22,36H,7-8,11-12,15-16H2,1-3H3,(H,28,35)(H,29,33)(H,27,30,34)/t19-,21+,22-/m0/s1
InChIKeyUXPAJKSRSGNFPQ-NNWRFLSQSA-N
XLogP3.56
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.56
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate (CID 44530984) is benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate is CC(C)C[C@@H](C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1nccs1)[C@H](C)N(O)C=O.
What is the InChIKey of benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
The InChIKey is UXPAJKSRSGNFPQ-NNWRFLSQSA-N. The full InChI is InChI=1S/C26H37N5O6S/c1-18(2)15-21(19(3)31(36)17-32)23(33)29-22(24(34)30-25-27-13-14-38-25)11-7-8-12-28-26(35)37-16-20-9-5-4-6-10-20/h4-6,9-10,13-14,17-19,21-22,36H,7-8,11-12,15-16H2,1-3H3,(H,28,35)(H,29,33)(H,27,30,34)/t19-,21+,22-/m0/s1.
What are the key properties of benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate?
benzyl N-[(5S)-5-[[(2R)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate has a molecular weight of 547.68 g/mol, XLogP of 3.56, 16 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)-2-[(1S)-1-[formyl(hydroxy)amino]ethyl]-4-methylpentanoyl]amino]-6-oxo-6-(1,3-thiazol-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 44530984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).