(2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

C58H100N12O11 — CID 174238001

About (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 174238001) has the molecular formula C58H100N12O11 and a molecular weight of 1141.51 g/mol. Its IUPAC name is (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 174238001
• Molecular Formula: C58H100N12O11
• Molecular Weight: 1141.51 g/mol
• Exact Mass: 1140.76
• IUPAC Name: (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)c1coc(C)n1)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC1(CN(C)C)CCC1
• InChI: InChI=1S/C58H100N12O11/c1-17-18-19-20-23-39(61-50(76)44-24-21-29-70(44)51(77)43-33-81-38(8)60-43)46(72)62-41(31-36(4)5)48(74)66-56(11,12)53(79)64-40(30-35(2)3)47(73)63-42(32-37(6)7)49(75)67-57(13,14)54(80)68-55(9,10)52(78)59-28-25-45(71)65-58(26-22-27-58)34-69(15)16/h33,35-37,39-42,44H,17-32,34H2,1-16H3,(H,59,78)(H,61,76)(H,62,72)(H,63,73)(H,64,79)(H,65,71)(H,66,74)(H,67,75)(H,68,80)/t39?,40?,41?,42?,44-/m0/s1
• InChIKey: RTODIWKESDYNEW-XPFDDUNESA-N
• XLogP: 3.43
• TPSA: 311.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide (CID 174238001) is (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is CCCCCCC(NC(=O)[C@@H]1CCCN1C(=O)c1coc(C)n1)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC1(CN(C)C)CCC1.

What is the InChIKey of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is RTODIWKESDYNEW-XPFDDUNESA-N. The full InChI is InChI=1S/C58H100N12O11/c1-17-18-19-20-23-39(61-50(76)44-24-21-29-70(44)51(77)43-33-81-38(8)60-43)46(72)62-41(31-36(4)5)48(74)66-56(11,12)53(79)64-40(30-35(2)3)47(73)63-42(32-37(6)7)49(75)67-57(13,14)54(80)68-55(9,10)52(78)59-28-25-45(71)65-58(26-22-27-58)34-69(15)16/h33,35-37,39-42,44H,17-32,34H2,1-16H3,(H,59,78)(H,61,76)(H,62,72)(H,63,73)(H,64,79)(H,65,71)(H,66,74)(H,67,75)(H,68,80)/t39?,40?,41?,42?,44-/m0/s1.

What are the key properties of (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide?

(2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 1141.51 g/mol, XLogP of 3.43, 33 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[3-[[1-[(dimethylamino)methyl]cyclobutyl]amino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxooctan-2-yl]-1-(2-methyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 174238001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).