(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C56H72N10O8 — CID 147341138

About (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 147341138) has the molecular formula C56H72N10O8 and a molecular weight of 1013.25 g/mol. Its IUPAC name is (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• PubChem CID: 147341138
• Molecular Formula: C56H72N10O8
• Molecular Weight: 1013.25 g/mol
• Exact Mass: 1012.55
• IUPAC Name: (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)N4C(=O)[C@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)N2C1=O
• InChI: InChI=1S/C56H72N10O8/c1-33(57-3)51(69)61-45-31-63(25-23-39-19-21-47(65(39)55(45)73)53(71)59-43-29-41(43)37-11-7-5-8-12-37)49(67)27-35-15-17-36(18-16-35)28-50(68)64-26-24-40-20-22-48(54(72)60-44-30-42(44)38-13-9-6-10-14-38)66(40)56(74)46(32-64)62-52(70)34(2)58-4/h5-18,33-34,39-48,57-58H,19-32H2,1-4H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)/t33-,34-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-/m0/s1
• InChIKey: DDMYLSMAWYGWRO-ZHBVVHOSSA-N
• XLogP: 1.49
• TPSA: 221.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.25
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The IUPAC name of (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 147341138) is (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

What is the SMILES notation for (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The canonical SMILES for (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(CC(=O)N3CC[C@H]4CC[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)N4C(=O)[C@H](NC(=O)[C@H](C)NC)C3)cc2)CC[C@H]2CC[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)N2C1=O.

What is the InChIKey of (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The InChIKey is DDMYLSMAWYGWRO-ZHBVVHOSSA-N. The full InChI is InChI=1S/C56H72N10O8/c1-33(57-3)51(69)61-45-31-63(25-23-39-19-21-47(65(39)55(45)73)53(71)59-43-29-41(43)37-11-7-5-8-12-37)49(67)27-35-15-17-36(18-16-35)28-50(68)64-26-24-40-20-22-48(54(72)60-44-30-42(44)38-13-9-6-10-14-38)66(40)56(74)46(32-64)62-52(70)34(2)58-4/h5-18,33-34,39-48,57-58H,19-32H2,1-4H3,(H,59,71)(H,60,72)(H,61,69)(H,62,70)/t33-,34-,39+,40+,41+,42+,43-,44-,45-,46+,47-,48-/m0/s1.

What are the key properties of (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

(5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 1013.25 g/mol, XLogP of 1.49, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,10aR)-3-[2-[4-[2-[(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-8-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-2-oxoethyl]phenyl]acetyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-[(1S,2R)-2-phenylcyclopropyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 147341138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).