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

C33H41N5O8 — CID 46841266

IUPAC5-[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
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CCC2CCCC[C@H](NC(=O)CCc3ccc(O)c(C(=O)O)c3)C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C33H41N5O8/c34-28(40)16-13-24(30(42)35-19-21-6-2-1-3-7-21)37-31(43)26-14-12-22-8-4-5-9-25(32(44)38(22)26)36-29(41)17-11-20-10-15-27(39)23(18-20)33(45)46/h1-3,6-7,10,15,18,22,24-26,39H,4-5,8-9,11-14,16-17,19H2,(H2,34,40)(H,35,42)(H,36,41)(H,37,43)(H,45,46)/t22?,24-,25-,26-/m0/s1
InChIKeyWUFJWFKEKORJQB-FYEYIQNQSA-N
MW635.72 g/mol
LogP1.51
Rot. Bonds13

About 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

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 (PubChem CID 46841266) has the molecular formula C33H41N5O8 and a molecular weight of 635.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID46841266
Molecular FormulaC33H41N5O8
Molecular Weight635.72 g/mol
Exact Mass635.30
IUPAC Name5-[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
SMILESNC(=O)CC[C@H](NC(=O)[C@@H]1CCC2CCCC[C@H](NC(=O)CCc3ccc(O)c(C(=O)O)c3)C(=O)N21)C(=O)NCc1ccccc1
InChIInChI=1S/C33H41N5O8/c34-28(40)16-13-24(30(42)35-19-21-6-2-1-3-7-21)37-31(43)26-14-12-22-8-4-5-9-25(32(44)38(22)26)36-29(41)17-11-20-10-15-27(39)23(18-20)33(45)46/h1-3,6-7,10,15,18,22,24-26,39H,4-5,8-9,11-14,16-17,19H2,(H2,34,40)(H,35,42)(H,36,41)(H,37,43)(H,45,46)/t22?,24-,25-,26-/m0/s1
InChIKeyWUFJWFKEKORJQB-FYEYIQNQSA-N
XLogP1.51
TPSA208.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[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
[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
[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
[[2-[[(3S,6R)-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]-1-methylindol-5-yl]-difluoromethyl]phosphonic acid
CID 46841004
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
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1,5-dioxo-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-yl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 156858925
[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
[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,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
[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
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)CC[C@H](NC(=O)[C@@H]1CCC2CCCC[C@H](NC(=O)CCc3ccc(O)c(C(=O)O)c3)C(=O)N21)C(=O)NCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is WUFJWFKEKORJQB-FYEYIQNQSA-N. The full InChI is InChI=1S/C33H41N5O8/c34-28(40)16-13-24(30(42)35-19-21-6-2-1-3-7-21)37-31(43)26-14-12-22-8-4-5-9-25(32(44)38(22)26)36-29(41)17-11-20-10-15-27(39)23(18-20)33(45)46/h1-3,6-7,10,15,18,22,24-26,39H,4-5,8-9,11-14,16-17,19H2,(H2,34,40)(H,35,42)(H,36,41)(H,37,43)(H,45,46)/t22?,24-,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 635.72 g/mol, XLogP of 1.51, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46841266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).