(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide

C58H78N14O9S — CID 46177069

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide (PubChem CID 46177069) has the molecular formula C58H78N14O9S and a molecular weight of 1147.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
• PubChem CID: 46177069
• Molecular Formula: C58H78N14O9S
• Molecular Weight: 1147.42 g/mol
• Exact Mass: 1146.58
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)C
• InChI: InChI=1S/C58H78N14O9S/c1-35(2)26-47(56(79)68-46(22-25-82-6)55(78)71-52(36(3)4)58(81)70-49(28-50(59)74)53(76)65-31-51(60)75)69-54(77)45(67-57(80)48(66-37(5)73)27-39-30-64-44-18-8-7-17-43(39)44)19-13-14-38-20-21-42(63-29-38)34-72(32-40-15-9-11-23-61-40)33-41-16-10-12-24-62-41/h7-12,15-18,20-21,23-24,29-30,35-36,45-49,52,64H,13-14,19,22,25-28,31-34H2,1-6H3,(H2,59,74)(H2,60,75)(H,65,76)(H,66,73)(H,67,80)(H,68,79)(H,69,77)(H,70,81)(H,71,78)/t45-,46-,47-,48-,49-,52-/m0/s1
• InChIKey: HCPDUPISTBCGTQ-YZQJCMEWSA-N
• XLogP: 1.98
• TPSA: 347.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.42
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide (CID 46177069) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

The InChIKey is HCPDUPISTBCGTQ-YZQJCMEWSA-N. The full InChI is InChI=1S/C58H78N14O9S/c1-35(2)26-47(56(79)68-46(22-25-82-6)55(78)71-52(36(3)4)58(81)70-49(28-50(59)74)53(76)65-31-51(60)75)69-54(77)45(67-57(80)48(66-37(5)73)27-39-30-64-44-18-8-7-17-43(39)44)19-13-14-38-20-21-42(63-29-38)34-72(32-40-15-9-11-23-61-40)33-41-16-10-12-24-62-41/h7-12,15-18,20-21,23-24,29-30,35-36,45-49,52,64H,13-14,19,22,25-28,31-34H2,1-6H3,(H2,59,74)(H2,60,75)(H,65,76)(H,66,73)(H,67,80)(H,68,79)(H,69,77)(H,70,81)(H,71,78)/t45-,46-,47-,48-,49-,52-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide has a molecular weight of 1147.42 g/mol, XLogP of 1.98, 34 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide is sourced from PubChem (CID 46177069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).