(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

C64H78N12O8 — CID 71662077

IUPAC(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C64H78N12O8/c1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48/h5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t41-,42-,49+,50+,51-,52-,53-,54-/m0/s1
InChIKeyISELJTJQCKSQCK-SQHFRGFLSA-N
MW1143.40 g/mol
LogP4.23
Rot. Bonds18

About (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide

(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (PubChem CID 71662077) has the molecular formula C64H78N12O8 and a molecular weight of 1143.40 g/mol. Its IUPAC name is (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.

Molecular Properties

Compound Name(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
PubChem CID71662077
Molecular FormulaC64H78N12O8
Molecular Weight1143.40 g/mol
Exact Mass1142.61
IUPAC Name(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C64H78N12O8/c1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48/h5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t41-,42-,49+,50+,51-,52-,53-,54-/m0/s1
InChIKeyISELJTJQCKSQCK-SQHFRGFLSA-N
XLogP4.23
TPSA245.76 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.40
LogP ≤ 54.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The IUPAC name of (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide (CID 71662077) is (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide.
What is the SMILES notation for (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The canonical SMILES for (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)NCc2cccc(CNC(=O)N3CC[C@H]4CC[C@@H](C(=O)NC(c5ccccc5)c5ccccc5)N4C(=O)[C@@H](NC(=O)[C@H](C)NC)C3)c2)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
The InChIKey is ISELJTJQCKSQCK-SQHFRGFLSA-N. The full InChI is InChI=1S/C64H78N12O8/c1-41(65-3)57(77)69-51-39-73(34-32-49-28-30-53(75(49)61(51)81)59(79)71-55(45-20-9-5-10-21-45)46-22-11-6-12-23-46)63(83)67-37-43-18-17-19-44(36-43)38-68-64(84)74-35-33-50-29-31-54(76(50)62(82)52(40-74)70-58(78)42(2)66-4)60(80)72-56(47-24-13-7-14-25-47)48-26-15-8-16-27-48/h5-27,36,41-42,49-56,65-66H,28-35,37-40H2,1-4H3,(H,67,83)(H,68,84)(H,69,77)(H,70,78)(H,71,79)(H,72,80)/t41-,42-,49+,50+,51-,52-,53-,54-/m0/s1.
What are the key properties of (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide?
(5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide has a molecular weight of 1143.40 g/mol, XLogP of 4.23, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-3-N-[[3-[[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carbonyl]amino]methyl]phenyl]methyl]-8-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxamide is sourced from PubChem (CID 71662077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).