benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

C34H48N5O9P — CID 70644920

IUPACbenzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
SMILESCN(C)CCCCNC(=O)C1CCC2CCCCC(NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C34H48N5O9P/c1-38(2)21-9-8-20-35-32(41)30-19-16-26-12-6-7-13-28(33(42)39(26)30)36-31(40)29(37-34(43)47-23-25-10-4-3-5-11-25)22-24-14-17-27(18-15-24)48-49(44,45)46/h3-5,10-11,14-15,17-18,26,28-30H,6-9,12-13,16,19-23H2,1-2H3,(H,35,41)(H,36,40)(H,37,43)(H2,44,45,46)/t26?,28?,29-,30?/m0/s1
InChIKeyFZIFLBUFJKOBIY-VWDUFITLSA-N
MW701.76 g/mol
LogP2.87
Rot. Bonds15

About benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (PubChem CID 70644920) has the molecular formula C34H48N5O9P and a molecular weight of 701.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
PubChem CID70644920
Molecular FormulaC34H48N5O9P
Molecular Weight701.76 g/mol
Exact Mass701.32
IUPAC Namebenzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
SMILESCN(C)CCCCNC(=O)C1CCC2CCCCC(NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)OCc3ccccc3)C(=O)N21
InChIInChI=1S/C34H48N5O9P/c1-38(2)21-9-8-20-35-32(41)30-19-16-26-12-6-7-13-28(33(42)39(26)30)36-31(40)29(37-34(43)47-23-25-10-4-3-5-11-25)22-24-14-17-27(18-15-24)48-49(44,45)46/h3-5,10-11,14-15,17-18,26,28-30H,6-9,12-13,16,19-23H2,1-2H3,(H,35,41)(H,36,40)(H,37,43)(H2,44,45,46)/t26?,28?,29-,30?/m0/s1
InChIKeyFZIFLBUFJKOBIY-VWDUFITLSA-N
XLogP2.87
TPSA186.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.76
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
CID 46841997
[4-[(2S)-3-[[(3S,6S)-3-[[(2S)-1-(benzylamino)-3-(diaminomethylideneamino)-1-oxopropan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
CID 58572975
[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
CID 172966538
[4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
CID 167707046
[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
CID 46841548
[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-7-amino-1-(benzylamino)-7-imino-1-oxoheptan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-amino-3-oxopropyl]phenyl] dihydrogen phosphate
CID 58572997
difluoromethyl-[4-[(2S)-3-[3-(dimethylamino)propylamino]-3-oxo-2-(phenylmethoxycarbonylamino)propyl]phenoxy]phosphinic acid
CID 87565567
[4-[(2S)-2-[3-(4-hexadecylpiperazin-1-yl)propanoylamino]-3-oxo-3-[[(3S,6S)-5-oxo-3-[2-(2-oxoimidazolidin-1-yl)ethylcarbamoyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]propyl]phenyl] dihydrogen phosphate
CID 46840731
benzyl N-[(2S)-1-[3-(dimethylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71211469
benzyl N-[1-[[3-[(butan-2-ylamino)-hydroxymethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]carbamate
CID 90736529
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (CID 70644920) is benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is CN(C)CCCCNC(=O)C1CCC2CCCCC(NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(=O)OCc3ccccc3)C(=O)N21.
What is the InChIKey of benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
The InChIKey is FZIFLBUFJKOBIY-VWDUFITLSA-N. The full InChI is InChI=1S/C34H48N5O9P/c1-38(2)21-9-8-20-35-32(41)30-19-16-26-12-6-7-13-28(33(42)39(26)30)36-31(40)29(37-34(43)47-23-25-10-4-3-5-11-25)22-24-14-17-27(18-15-24)48-49(44,45)46/h3-5,10-11,14-15,17-18,26,28-30H,6-9,12-13,16,19-23H2,1-2H3,(H,35,41)(H,36,40)(H,37,43)(H2,44,45,46)/t26?,28?,29-,30?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate has a molecular weight of 701.76 g/mol, XLogP of 2.87, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 70644920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).