(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide

C27H42N4O6 — CID 67755406

IUPAC(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)C(=O)CN)Oc2ccccc21
InChIInChI=1S/C27H42N4O6/c1-5-6-11-30-26(36)17(2)12-20(32)18(29)13-27(3,4)14-24(34)31-16-23(25(35)21(33)15-28)37-22-10-8-7-9-19(22)31/h7-10,17-18,20,23,32H,5-6,11-16,28-29H2,1-4H3,(H,30,36)/t17-,18+,20+,23-/m1/s1
InChIKeySTEZFDKCINTQSP-ZYRMUBPZSA-N
MW518.66 g/mol
LogP1.31
Rot. Bonds14

About (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide

(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide (PubChem CID 67755406) has the molecular formula C27H42N4O6 and a molecular weight of 518.66 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
PubChem CID67755406
Molecular FormulaC27H42N4O6
Molecular Weight518.66 g/mol
Exact Mass518.31
IUPAC Name(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)C(=O)CN)Oc2ccccc21
InChIInChI=1S/C27H42N4O6/c1-5-6-11-30-26(36)17(2)12-20(32)18(29)13-27(3,4)14-24(34)31-16-23(25(35)21(33)15-28)37-22-10-8-7-9-19(22)31/h7-10,17-18,20,23,32H,5-6,11-16,28-29H2,1-4H3,(H,30,36)/t17-,18+,20+,23-/m1/s1
InChIKeySTEZFDKCINTQSP-ZYRMUBPZSA-N
XLogP1.31
TPSA165.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The IUPAC name of (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide (CID 67755406) is (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)C(=O)CN)Oc2ccccc21.
What is the InChIKey of (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The InChIKey is STEZFDKCINTQSP-ZYRMUBPZSA-N. The full InChI is InChI=1S/C27H42N4O6/c1-5-6-11-30-26(36)17(2)12-20(32)18(29)13-27(3,4)14-24(34)31-16-23(25(35)21(33)15-28)37-22-10-8-7-9-19(22)31/h7-10,17-18,20,23,32H,5-6,11-16,28-29H2,1-4H3,(H,30,36)/t17-,18+,20+,23-/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
(2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide has a molecular weight of 518.66 g/mol, XLogP of 1.31, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-9-[(2R)-2-(3-amino-2-oxopropanoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-butyl-4-hydroxy-2,7,7-trimethyl-9-oxononanamide is sourced from PubChem (CID 67755406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).