[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

C33H40N5O9P — CID 58572950

IUPAC[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
SMILESNC(=O)CCC(NC(=O)[C@@H]1CCC2CCCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4o3)C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C33H40N5O9P/c34-29(39)15-12-24(30(40)35-18-20-6-2-1-3-7-20)36-31(41)26-13-11-23-8-4-5-9-25(33(43)38(23)26)37-32(42)28-17-22-16-21(19-48(44,45)46)10-14-27(22)47-28/h1-3,6-7,10,14,16-17,23-26H,4-5,8-9,11-13,15,18-19H2,(H2,34,39)(H,35,40)(H,36,41)(H,37,42)(H2,44,45,46)/t23?,24?,25-,26-/m0/s1
InChIKeyRXBJWMNCHYQXIT-HDLCADABSA-N
MW681.68 g/mol
LogP2.21
Rot. Bonds12

About [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

[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 (PubChem CID 58572950) has the molecular formula C33H40N5O9P and a molecular weight of 681.68 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID58572950
Molecular FormulaC33H40N5O9P
Molecular Weight681.68 g/mol
Exact Mass681.26
IUPAC Name[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
SMILESNC(=O)CCC(NC(=O)[C@@H]1CCC2CCCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4o3)C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C33H40N5O9P/c34-29(39)15-12-24(30(40)35-18-20-6-2-1-3-7-20)36-31(41)26-13-11-23-8-4-5-9-25(33(43)38(23)26)37-32(42)28-17-22-16-21(19-48(44,45)46)10-14-27(22)47-28/h1-3,6-7,10,14,16-17,23-26H,4-5,8-9,11-13,15,18-19H2,(H2,34,39)(H,35,40)(H,36,41)(H,37,42)(H2,44,45,46)/t23?,24?,25-,26-/m0/s1
InChIKeyRXBJWMNCHYQXIT-HDLCADABSA-N
XLogP2.21
TPSA221.37 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.68
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(=O)CCC(NC(=O)[C@@H]1CCC2CCCC[C@H](NC(=O)c3cc4cc(CP(=O)(O)O)ccc4o3)C(=O)N21)C(=O)NCc1ccccc1.
What is the InChIKey of [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?
The InChIKey is RXBJWMNCHYQXIT-HDLCADABSA-N. The full InChI is InChI=1S/C33H40N5O9P/c34-29(39)15-12-24(30(40)35-18-20-6-2-1-3-7-20)36-31(41)26-13-11-23-8-4-5-9-25(33(43)38(23)26)37-32(42)28-17-22-16-21(19-48(44,45)46)10-14-27(22)47-28/h1-3,6-7,10,14,16-17,23-26H,4-5,8-9,11-13,15,18-19H2,(H2,34,39)(H,35,40)(H,36,41)(H,37,42)(H2,44,45,46)/t23?,24?,25-,26-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 681.68 g/mol, XLogP of 2.21, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 58572950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).