tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate

C54H67N9O10 — CID 167541874

IUPACtert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC(CCCC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](CC(=O)OC(C)(C)C)C4)C3)cc21
InChIInChI=1S/C54H67N9O10/c1-54(2,3)73-47(67)28-36-32-60(46(66)17-11-12-33-30-61(31-33)38-19-21-40-43(29-38)59(4)53(72)63(40)42-23-25-45(65)57-51(42)70)27-26-37-18-22-41(62(37)52(36)71)50(69)56-39(20-24-44(55)64)49(68)58-48(34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-10,13-16,19,21,29,33,36-37,39,41-42,48H,11-12,17-18,20,22-28,30-32H2,1-4H3,(H2,55,64)(H,56,69)(H,58,68)(H,57,65,70)/t36-,37+,39-,41-,42?/m0/s1
InChIKeyBHKHNSOEOBEKOQ-KDRUWKTLSA-N
MW1002.18 g/mol
LogP3.52
Rot. Bonds17

About tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate

tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate (PubChem CID 167541874) has the molecular formula C54H67N9O10 and a molecular weight of 1002.18 g/mol. Its IUPAC name is tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate
PubChem CID167541874
Molecular FormulaC54H67N9O10
Molecular Weight1002.18 g/mol
Exact Mass1001.50
IUPAC Nametert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC(CCCC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](CC(=O)OC(C)(C)C)C4)C3)cc21
InChIInChI=1S/C54H67N9O10/c1-54(2,3)73-47(67)28-36-32-60(46(66)17-11-12-33-30-61(31-33)38-19-21-40-43(29-38)59(4)53(72)63(40)42-23-25-45(65)57-51(42)70)27-26-37-18-22-41(62(37)52(36)71)50(69)56-39(20-24-44(55)64)49(68)58-48(34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-10,13-16,19,21,29,33,36-37,39,41-42,48H,11-12,17-18,20,22-28,30-32H2,1-4H3,(H2,55,64)(H,56,69)(H,58,68)(H,57,65,70)/t36-,37+,39-,41-,42?/m0/s1
InChIKeyBHKHNSOEOBEKOQ-KDRUWKTLSA-N
XLogP3.52
TPSA244.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.18
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate 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]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 170205720
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]hept-6-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155190051
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-1-yl]acetyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189842
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperazin-1-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 155189519
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 155189682
[2-[2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
CID 170203240
3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-N,5-dimethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;propane
CID 155706875
(2S)-2-[[(5S,8S,10aR)-5-amino-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
CID 175840601
(5S,8S,10aR)-N-[(2S)-1-(benzhydrylamino)-1,5-dioxohexan-2-yl]-3-[2-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]methyl]cyclohexyl]acetyl]-5-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide;sulfane
CID 167594740
(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
(5S,8S,10aR)-5-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 170206571
tert-butyl N-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[(4-methylsulfonylphenyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[7-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]heptanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 155189879

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate?
The IUPAC name of tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate (CID 167541874) is tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(N3CC(CCCC(=O)N4CC[C@H]5CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(c6ccccc6)c6ccccc6)N5C(=O)[C@@H](CC(=O)OC(C)(C)C)C4)C3)cc21.
What is the InChIKey of tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate?
The InChIKey is BHKHNSOEOBEKOQ-KDRUWKTLSA-N. The full InChI is InChI=1S/C54H67N9O10/c1-54(2,3)73-47(67)28-36-32-60(46(66)17-11-12-33-30-61(31-33)38-19-21-40-43(29-38)59(4)53(72)63(40)42-23-25-45(65)57-51(42)70)27-26-37-18-22-41(62(37)52(36)71)50(69)56-39(20-24-44(55)64)49(68)58-48(34-13-7-5-8-14-34)35-15-9-6-10-16-35/h5-10,13-16,19,21,29,33,36-37,39,41-42,48H,11-12,17-18,20,22-28,30-32H2,1-4H3,(H2,55,64)(H,56,69)(H,58,68)(H,57,65,70)/t36-,37+,39-,41-,42?/m0/s1.
What are the key properties of tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate?
tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate has a molecular weight of 1002.18 g/mol, XLogP of 3.52, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]azetidin-3-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]acetate is sourced from PubChem (CID 167541874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).