(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C54H74N14O6 — CID 171492579

About (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 171492579) has the molecular formula C54H74N14O6 and a molecular weight of 1015.28 g/mol. Its IUPAC name is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 171492579
• Molecular Formula: C54H74N14O6
• Molecular Weight: 1015.28 g/mol
• Exact Mass: 1014.59
• IUPAC Name: (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)NC(c3ccccc3)c3cn(CC4CCC(n5cc(C(NC(=O)[C@@H]6CCC7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)C4)nn3)N2C1=O
• InChI: InChI=1S/C54H74N14O6/c1-33(55-3)49(69)57-41-21-13-11-19-38-25-27-45(67(38)53(41)73)51(71)59-47(36-15-7-5-8-16-36)43-31-65(63-61-43)30-35-23-24-40(29-35)66-32-44(62-64-66)48(37-17-9-6-10-18-37)60-52(72)46-28-26-39-20-12-14-22-42(54(74)68(39)46)58-50(70)34(2)56-4/h5-10,15-18,31-35,38-42,45-48,55-56H,11-14,19-30H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)/t33-,34-,35?,38?,39?,40?,41-,42-,45-,46-,47?,48?/m0/s1
• InChIKey: ZPXPBCMBMYHMGF-FPCRDGFXSA-N
• XLogP: 3.37
• TPSA: 242.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.28
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 171492579) is (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCCCC2CC[C@@H](C(=O)NC(c3ccccc3)c3cn(CC4CCC(n5cc(C(NC(=O)[C@@H]6CCC7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)C4)nn3)N2C1=O.

What is the InChIKey of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is ZPXPBCMBMYHMGF-FPCRDGFXSA-N. The full InChI is InChI=1S/C54H74N14O6/c1-33(55-3)49(69)57-41-21-13-11-19-38-25-27-45(67(38)53(41)73)51(71)59-47(36-15-7-5-8-16-36)43-31-65(63-61-43)30-35-23-24-40(29-35)66-32-44(62-64-66)48(37-17-9-6-10-18-37)60-52(72)46-28-26-39-20-12-14-22-42(54(74)68(39)46)58-50(70)34(2)56-4/h5-10,15-18,31-35,38-42,45-48,55-56H,11-14,19-30H2,1-4H3,(H,57,69)(H,58,70)(H,59,71)(H,60,72)/t33-,34-,35?,38?,39?,40?,41-,42-,45-,46-,47?,48?/m0/s1.

What are the key properties of (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 1015.28 g/mol, XLogP of 3.37, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-N-[[1-[[3-[4-[[[(3S,6S)-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-phenylmethyl]triazol-1-yl]cyclopentyl]methyl]triazol-4-yl]-phenylmethyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 171492579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).