benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate

C29H41N5O6 — CID 44530955

IUPACbenzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate
SMILESCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccn1)N(O)C=O
InChIInChI=1S/C29H41N5O6/c1-4-25(34(39)20-35)23(18-21(2)3)27(36)32-24(28(37)33-26-15-9-11-16-30-26)14-8-10-17-31-29(38)40-19-22-12-6-5-7-13-22/h5-7,9,11-13,15-16,20-21,23-25,39H,4,8,10,14,17-19H2,1-3H3,(H,31,38)(H,32,36)(H,30,33,37)/t23-,24+,25+/m1/s1
InChIKeyFPHCNWPDLAXZGD-DSITVLBTSA-N
MW555.68 g/mol
LogP3.89
Rot. Bonds17

About benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate

benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate (PubChem CID 44530955) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate
PubChem CID44530955
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Namebenzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate
SMILESCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccn1)N(O)C=O
InChIInChI=1S/C29H41N5O6/c1-4-25(34(39)20-35)23(18-21(2)3)27(36)32-24(28(37)33-26-15-9-11-16-30-26)14-8-10-17-31-29(38)40-19-22-12-6-5-7-13-22/h5-7,9,11-13,15-16,20-21,23-25,39H,4,8,10,14,17-19H2,1-3H3,(H,31,38)(H,32,36)(H,30,33,37)/t23-,24+,25+/m1/s1
InChIKeyFPHCNWPDLAXZGD-DSITVLBTSA-N
XLogP3.89
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate (CID 44530955) is benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate is CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Nc1ccccn1)N(O)C=O.
What is the InChIKey of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate?
The InChIKey is FPHCNWPDLAXZGD-DSITVLBTSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-4-25(34(39)20-35)23(18-21(2)3)27(36)32-24(28(37)33-26-15-9-11-16-30-26)14-8-10-17-31-29(38)40-19-22-12-6-5-7-13-22/h5-7,9,11-13,15-16,20-21,23-25,39H,4,8,10,14,17-19H2,1-3H3,(H,31,38)(H,32,36)(H,30,33,37)/t23-,24+,25+/m1/s1.
What are the key properties of benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate?
benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 3.89, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-5-[[(2R,3S)-3-[formyl(hydroxy)amino]-2-(2-methylpropyl)pentanoyl]amino]-6-oxo-6-(pyridin-2-ylamino)hexyl]carbamate is sourced from PubChem (CID 44530955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).