[4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C53H63N6O12P — CID 46842145

IUPAC[4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H]2CCCC3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccccc4)N3C2=O)cc1
InChIInChI=1S/C53H63N6O12P/c1-53(2,3)51(65)70-32-71-72(67,68)31-35-22-20-33(21-23-35)28-44(58-52(66)69-30-41-39-17-9-7-15-37(39)38-16-8-10-18-40(38)41)48(62)57-43-19-11-14-36-24-26-45(59(36)50(43)64)49(63)56-42(25-27-46(54)60)47(61)55-29-34-12-5-4-6-13-34/h4-10,12-13,15-18,20-23,36,41-45H,11,14,19,24-32H2,1-3H3,(H2,54,60)(H,55,61)(H,56,63)(H,57,62)(H,58,66)(H,67,68)/t36?,42-,43+,44-,45-/m0/s1
InChIKeyNUJFODPAWGNIHF-FBUMCGIXSA-N
MW1007.09 g/mol
LogP5.48
Rot. Bonds20

About [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

[4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 46842145) has the molecular formula C53H63N6O12P and a molecular weight of 1007.09 g/mol. Its IUPAC name is [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name[4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID46842145
Molecular FormulaC53H63N6O12P
Molecular Weight1007.09 g/mol
Exact Mass1006.42
IUPAC Name[4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCC(C)(C)C(=O)OCOP(=O)(O)Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H]2CCCC3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccccc4)N3C2=O)cc1
InChIInChI=1S/C53H63N6O12P/c1-53(2,3)51(65)70-32-71-72(67,68)31-35-22-20-33(21-23-35)28-44(58-52(66)69-30-41-39-17-9-7-15-37(39)38-16-8-10-18-40(38)41)48(62)57-43-19-11-14-36-24-26-45(59(36)50(43)64)49(63)56-42(25-27-46(54)60)47(61)55-29-34-12-5-4-6-13-34/h4-10,12-13,15-18,20-23,36,41-45H,11,14,19,24-32H2,1-3H3,(H2,54,60)(H,55,61)(H,56,63)(H,57,62)(H,58,66)(H,67,68)/t36?,42-,43+,44-,45-/m0/s1
InChIKeyNUJFODPAWGNIHF-FBUMCGIXSA-N
XLogP5.48
TPSA261.86 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001007.09
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid with MolForge

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Related Compounds

[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
diethyl 2-[4-[(2R)-2-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-4-oxopentyl]phenoxy]propanedioate
CID 58572917
[4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
CID 46840598
[2-[[(3S,6S)-3-[[5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzofuran-5-yl]methylphosphonic acid
CID 58572950
[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
[2-[[(3S,6S,10aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
CID 155528643
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,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
5-[3-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid
CID 46841266
[4-[(2S)-3-[[(3S,6S,10aS)-3-[[(2S)-1-(benzylamino)-3-(1H-imidazol-5-yl)-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-amino-3-oxopropyl]phenyl]methylphosphonic acid
CID 58572932
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 46842145) is [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CC(C)(C)C(=O)OCOP(=O)(O)Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)N[C@@H]2CCCC3CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc4ccccc4)N3C2=O)cc1.
What is the InChIKey of [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is NUJFODPAWGNIHF-FBUMCGIXSA-N. The full InChI is InChI=1S/C53H63N6O12P/c1-53(2,3)51(65)70-32-71-72(67,68)31-35-22-20-33(21-23-35)28-44(58-52(66)69-30-41-39-17-9-7-15-37(39)38-16-8-10-18-40(38)41)48(62)57-43-19-11-14-36-24-26-45(59(36)50(43)64)49(63)56-42(25-27-46(54)60)47(61)55-29-34-12-5-4-6-13-34/h4-10,12-13,15-18,20-23,36,41-45H,11,14,19,24-32H2,1-3H3,(H2,54,60)(H,55,61)(H,56,63)(H,57,62)(H,58,66)(H,67,68)/t36?,42-,43+,44-,45-/m0/s1.
What are the key properties of [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
[4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 1007.09 g/mol, XLogP of 5.48, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[[(3S,6R)-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-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 46842145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).