(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C51H64N8O8 — CID 165371395

About (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 165371395) has the molecular formula C51H64N8O8 and a molecular weight of 917.12 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 165371395
• Molecular Formula: C51H64N8O8
• Molecular Weight: 917.12 g/mol
• Exact Mass: 916.48
• IUPAC Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C51H64N8O8/c1-33(52-2)49(61)58-48(35-10-4-3-5-11-35)51(63)59-31-38(28-45(59)50(62)57-42-14-8-12-34-9-6-7-13-39(34)42)55-46(60)32-66-24-23-64-21-22-65-25-26-67-47-18-16-37(29-54-47)36-15-17-40-41-30-53-20-19-43(41)56-44(40)27-36/h6-7,9,13,15-20,27,29-30,33,35,38,42,45,48,52,56H,3-5,8,10-12,14,21-26,28,31-32H2,1-2H3,(H,55,60)(H,57,62)(H,58,61)/t33-,38-,42?,45-,48-/m0/s1
• InChIKey: FYOKWDYIYGUUOH-AEDPNABSSA-N
• XLogP: 5.16
• TPSA: 198.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.12
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 165371395) is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)COCCOCCOCCOc2ccc(-c3ccc4c(c3)[nH]c3ccncc34)cn2)C[C@H]1C(=O)NC1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is FYOKWDYIYGUUOH-AEDPNABSSA-N. The full InChI is InChI=1S/C51H64N8O8/c1-33(52-2)49(61)58-48(35-10-4-3-5-11-35)51(63)59-31-38(28-45(59)50(62)57-42-14-8-12-34-9-6-7-13-39(34)42)55-46(60)32-66-24-23-64-21-22-65-25-26-67-47-18-16-37(29-54-47)36-15-17-40-41-30-53-20-19-43(41)56-44(40)27-36/h6-7,9,13,15-20,27,29-30,33,35,38,42,45,48,52,56H,3-5,8,10-12,14,21-26,28,31-32H2,1-2H3,(H,55,60)(H,57,62)(H,58,61)/t33-,38-,42?,45-,48-/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 917.12 g/mol, XLogP of 5.16, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165371395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).