ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate

C22H37N5O7 — CID 156858573

IUPACethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C22H37N5O7/c1-5-33-20(31)14(7-9-17(23)28)25-18(29)16-8-6-13-10-11-24-12-15(19(30)27(13)16)26-21(32)34-22(2,3)4/h13-16,24H,5-12H2,1-4H3,(H2,23,28)(H,25,29)(H,26,32)/t13-,14+,15+,16+/m1/s1
InChIKeyXNAWFLVFZNCSHJ-UGUYLWEFSA-N
MW483.57 g/mol
LogP-0.45
Rot. Bonds8

About ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate

ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate (PubChem CID 156858573) has the molecular formula C22H37N5O7 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate
PubChem CID156858573
Molecular FormulaC22H37N5O7
Molecular Weight483.57 g/mol
Exact Mass483.27
IUPAC Nameethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate
SMILESCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C22H37N5O7/c1-5-33-20(31)14(7-9-17(23)28)25-18(29)16-8-6-13-10-11-24-12-15(19(30)27(13)16)26-21(32)34-22(2,3)4/h13-16,24H,5-12H2,1-4H3,(H2,23,28)(H,25,29)(H,26,32)/t13-,14+,15+,16+/m1/s1
InChIKeyXNAWFLVFZNCSHJ-UGUYLWEFSA-N
XLogP-0.45
TPSA169.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate with MolForge

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Related Compounds

tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155170357
tert-butyl N-[(5S,8S,10aR)-8-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 167590529
(5S,8S,10aR)-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-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-carboxylic acid
CID 155170177
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
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]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 156858477
(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
CID 174168777
tert-butyl N-[(5S,8S,10aR)-3-acetyl-8-[[(2S)-5-amino-1-[3-(5-amino-5-oxopentyl)-2-fluorophenoxy]-5-oxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155190056
tert-butyl (NE)-N-[(8S)-8-[[(2R)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,3,4,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-ylidene]carbamate
CID 155706768
tert-butyl N-[(5S,8S,10aR)-8-carbamoyl-3-(2,2-difluoropropyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 174255684
(2S)-2-[[(5S,8S,10aR)-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoic acid
CID 155190091
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate?
The IUPAC name of ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate (CID 156858573) is ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate.
What is the SMILES notation for ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate?
The canonical SMILES for ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate is CCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate?
The InChIKey is XNAWFLVFZNCSHJ-UGUYLWEFSA-N. The full InChI is InChI=1S/C22H37N5O7/c1-5-33-20(31)14(7-9-17(23)28)25-18(29)16-8-6-13-10-11-24-12-15(19(30)27(13)16)26-21(32)34-22(2,3)4/h13-16,24H,5-12H2,1-4H3,(H2,23,28)(H,25,29)(H,26,32)/t13-,14+,15+,16+/m1/s1.
What are the key properties of ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate?
ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate has a molecular weight of 483.57 g/mol, XLogP of -0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-5-amino-5-oxopentanoate is sourced from PubChem (CID 156858573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).