1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C60H109N11O11 — CID 162397140

About 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162397140) has the molecular formula C60H109N11O11 and a molecular weight of 1160.60 g/mol. Its IUPAC name is 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162397140
• Molecular Formula: C60H109N11O11
• Molecular Weight: 1160.60 g/mol
• Exact Mass: 1159.83
• IUPAC Name: 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCC[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO
• InChI: InChI=1S/C60H109N11O11/c1-14-16-17-18-19-23-28-43(51(76)64-45(36-40(5)6)52(77)68-58(8,9)55(80)67-44(35-39(3)4)50(75)62-31-30-48(73)63-41(7)38-61-32-34-72)66-56(81)59(10,11)70-57(82)60(12,13)69-53(78)46(37-42-26-21-20-22-27-42)65-54(79)47-29-24-33-71(47)49(74)25-15-2/h39-47,61,72H,14-38H2,1-13H3,(H,62,75)(H,63,73)(H,64,76)(H,65,79)(H,66,81)(H,67,80)(H,68,77)(H,69,78)(H,70,82)/t41-,43-,44-,45-,46-,47?/m0/s1
• InChIKey: CDCQSFMUGUTNBW-OILSHACGSA-N
• XLogP: 3.81
• TPSA: 314.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.60
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 162397140) is 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCC[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO.

What is the InChIKey of 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is CDCQSFMUGUTNBW-OILSHACGSA-N. The full InChI is InChI=1S/C60H109N11O11/c1-14-16-17-18-19-23-28-43(51(76)64-45(36-40(5)6)52(77)68-58(8,9)55(80)67-44(35-39(3)4)50(75)62-31-30-48(73)63-41(7)38-61-32-34-72)66-56(81)59(10,11)70-57(82)60(12,13)69-53(78)46(37-42-26-21-20-22-27-42)65-54(79)47-29-24-33-71(47)49(74)25-15-2/h39-47,61,72H,14-38H2,1-13H3,(H,62,75)(H,63,73)(H,64,76)(H,65,79)(H,66,81)(H,67,80)(H,68,77)(H,69,78)(H,70,82)/t41-,43-,44-,45-,46-,47?/m0/s1.

What are the key properties of 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1160.60 g/mol, XLogP of 3.81, 38 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(2-hydroxyethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162397140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).