[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate

C37H62N4O9 — CID 69084380

IUPAC[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate
SMILESCOCCCN1CCOc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC3CCC(OC(=O)CCCCO[N+](=O)[O-])CC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C37H62N4O9/c1-25(2)28(21-27-10-15-35-33(22-27)40(17-20-48-35)16-8-18-47-5)23-32(38)34(42)24-31(26(3)4)37(44)39-29-11-13-30(14-12-29)50-36(43)9-6-7-19-49-41(45)46/h10,15,22,25-26,28-32,34,42H,6-9,11-14,16-21,23-24,38H2,1-5H3,(H,39,44)/t28-,29?,30?,31-,32-,34-/m0/s1
InChIKeyYZMPWLIRQLOJMC-KXNRTGJRSA-N
MW706.92 g/mol
LogP4.83
Rot. Bonds22

About [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate

[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate (PubChem CID 69084380) has the molecular formula C37H62N4O9 and a molecular weight of 706.92 g/mol. Its IUPAC name is [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate.

Molecular Properties

Compound Name[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate
PubChem CID69084380
Molecular FormulaC37H62N4O9
Molecular Weight706.92 g/mol
Exact Mass706.45
IUPAC Name[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate
SMILESCOCCCN1CCOc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC3CCC(OC(=O)CCCCO[N+](=O)[O-])CC3)C(C)C)C(C)C)cc21
InChIInChI=1S/C37H62N4O9/c1-25(2)28(21-27-10-15-35-33(22-27)40(17-20-48-35)16-8-18-47-5)23-32(38)34(42)24-31(26(3)4)37(44)39-29-11-13-30(14-12-29)50-36(43)9-6-7-19-49-41(45)46/h10,15,22,25-26,28-32,34,42H,6-9,11-14,16-21,23-24,38H2,1-5H3,(H,39,44)/t28-,29?,30?,31-,32-,34-/m0/s1
InChIKeyYZMPWLIRQLOJMC-KXNRTGJRSA-N
XLogP4.83
TPSA175.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.92
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate?
The IUPAC name of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate (CID 69084380) is [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate.
What is the SMILES notation for [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate?
The canonical SMILES for [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate is COCCCN1CCOc2ccc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC3CCC(OC(=O)CCCCO[N+](=O)[O-])CC3)C(C)C)C(C)C)cc21.
What is the InChIKey of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate?
The InChIKey is YZMPWLIRQLOJMC-KXNRTGJRSA-N. The full InChI is InChI=1S/C37H62N4O9/c1-25(2)28(21-27-10-15-35-33(22-27)40(17-20-48-35)16-8-18-47-5)23-32(38)34(42)24-31(26(3)4)37(44)39-29-11-13-30(14-12-29)50-36(43)9-6-7-19-49-41(45)46/h10,15,22,25-26,28-32,34,42H,6-9,11-14,16-21,23-24,38H2,1-5H3,(H,39,44)/t28-,29?,30?,31-,32-,34-/m0/s1.
What are the key properties of [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate?
[4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate has a molecular weight of 706.92 g/mol, XLogP of 4.83, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]cyclohexyl] 5-nitrooxypentanoate is sourced from PubChem (CID 69084380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).