4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

C27H37N5O6 — CID 45484536

IUPAC4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
SMILESCC(C)(Cc1ccc(NC(=O)CCCNC(=O)CCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C27H37N5O6/c1-27(2,30-15-21(34)19-9-10-20(33)25-26(19)38-16-24(37)32-25)14-17-5-7-18(8-6-17)31-23(36)4-3-13-29-22(35)11-12-28/h5-10,21,30,33-34H,3-4,11-16,28H2,1-2H3,(H,29,35)(H,31,36)(H,32,37)
InChIKeyBLCZHIFSBSOPKO-UHFFFAOYSA-N
MW527.62 g/mol
LogP1.55
Rot. Bonds13

About 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide

4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (PubChem CID 45484536) has the molecular formula C27H37N5O6 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.

Molecular Properties

Compound Name4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
PubChem CID45484536
Molecular FormulaC27H37N5O6
Molecular Weight527.62 g/mol
Exact Mass527.27
IUPAC Name4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide
SMILESCC(C)(Cc1ccc(NC(=O)CCCNC(=O)CCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C27H37N5O6/c1-27(2,30-15-21(34)19-9-10-20(33)25-26(19)38-16-24(37)32-25)14-17-5-7-18(8-6-17)31-23(36)4-3-13-29-22(35)11-12-28/h5-10,21,30,33-34H,3-4,11-16,28H2,1-2H3,(H,29,35)(H,31,36)(H,32,37)
InChIKeyBLCZHIFSBSOPKO-UHFFFAOYSA-N
XLogP1.55
TPSA175.04 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 51.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
The IUPAC name of 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide (CID 45484536) is 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide.
What is the SMILES notation for 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
The canonical SMILES for 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is CC(C)(Cc1ccc(NC(=O)CCCNC(=O)CCN)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
The InChIKey is BLCZHIFSBSOPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O6/c1-27(2,30-15-21(34)19-9-10-20(33)25-26(19)38-16-24(37)32-25)14-17-5-7-18(8-6-17)31-23(36)4-3-13-29-22(35)11-12-28/h5-10,21,30,33-34H,3-4,11-16,28H2,1-2H3,(H,29,35)(H,31,36)(H,32,37).
What are the key properties of 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide?
4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide has a molecular weight of 527.62 g/mol, XLogP of 1.55, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropanoylamino)-N-[4-[2-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenyl]butanamide is sourced from PubChem (CID 45484536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).