N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide

C29H36N4O6 — CID 90654505

IUPACN-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIInChI=1S/C29H36N4O6/c1-20(2)39-25-11-7-22(8-12-25)29(35)32-23(18-28(34)33-36)17-21-5-9-24(10-6-21)38-16-4-14-30-27-19-26(37-3)13-15-31-27/h5-13,15,19-20,23,36H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1
InChIKeyKLEHWASEBVWGNR-QHCPKHFHSA-N
MW536.63 g/mol
LogP3.99
Rot. Bonds15

About N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide

N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 90654505) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID90654505
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC NameN-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIInChI=1S/C29H36N4O6/c1-20(2)39-25-11-7-22(8-12-25)29(35)32-23(18-28(34)33-36)17-21-5-9-24(10-6-21)38-16-4-14-30-27-19-26(37-3)13-15-31-27/h5-13,15,19-20,23,36H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1
InChIKeyKLEHWASEBVWGNR-QHCPKHFHSA-N
XLogP3.99
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide (CID 90654505) is N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide is COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1.
What is the InChIKey of N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is KLEHWASEBVWGNR-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-20(2)39-25-11-7-22(8-12-25)29(35)32-23(18-28(34)33-36)17-21-5-9-24(10-6-21)38-16-4-14-30-27-19-26(37-3)13-15-31-27/h5-13,15,19-20,23,36H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1.
What are the key properties of N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide?
N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 536.63 g/mol, XLogP of 3.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(hydroxyamino)-1-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]-4-oxobutan-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 90654505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).