[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

C33H42N5O9P — CID 53247985

IUPAC[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
SMILESCCCC[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C33H42N5O9P/c1-2-3-9-27(36-29(40)17-12-21-10-13-24(14-11-21)47-48(44,45)46)33(43)38-20-23-18-25(23)30(38)32(42)37-26(15-16-28(34)39)31(41)35-19-22-7-5-4-6-8-22/h4-8,10-14,17,23,25-27,30H,2-3,9,15-16,18-20H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)(H2,44,45,46)/b17-12+/t23-,25-,26+,27+,30+/m1/s1
InChIKeySWMAYXKCEWCTOR-NFXXYNJZSA-N
MW683.70 g/mol
LogP1.76
Rot. Bonds17

About [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (PubChem CID 53247985) has the molecular formula C33H42N5O9P and a molecular weight of 683.70 g/mol. Its IUPAC name is [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
PubChem CID53247985
Molecular FormulaC33H42N5O9P
Molecular Weight683.70 g/mol
Exact Mass683.27
IUPAC Name[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
SMILESCCCC[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C33H42N5O9P/c1-2-3-9-27(36-29(40)17-12-21-10-13-24(14-11-21)47-48(44,45)46)33(43)38-20-23-18-25(23)30(38)32(42)37-26(15-16-28(34)39)31(41)35-19-22-7-5-4-6-8-22/h4-8,10-14,17,23,25-27,30H,2-3,9,15-16,18-20H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)(H2,44,45,46)/b17-12+/t23-,25-,26+,27+,30+/m1/s1
InChIKeySWMAYXKCEWCTOR-NFXXYNJZSA-N
XLogP1.76
TPSA217.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.70
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (CID 53247985) is [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is CCCC[C@H](NC(=O)/C=C/c1ccc(OP(=O)(O)O)cc1)C(=O)N1C[C@H]2C[C@H]2[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccccc1.
What is the InChIKey of [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
The InChIKey is SWMAYXKCEWCTOR-NFXXYNJZSA-N. The full InChI is InChI=1S/C33H42N5O9P/c1-2-3-9-27(36-29(40)17-12-21-10-13-24(14-11-21)47-48(44,45)46)33(43)38-20-23-18-25(23)30(38)32(42)37-26(15-16-28(34)39)31(41)35-19-22-7-5-4-6-8-22/h4-8,10-14,17,23,25-27,30H,2-3,9,15-16,18-20H2,1H3,(H2,34,39)(H,35,41)(H,36,40)(H,37,42)(H2,44,45,46)/b17-12+/t23-,25-,26+,27+,30+/m1/s1.
What are the key properties of [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?
[4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate has a molecular weight of 683.70 g/mol, XLogP of 1.76, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[[(2S)-1-[(1R,2S,5S)-2-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxohexan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 53247985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).