(2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide

C50H89N11O10 — CID 135214613

About (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide (PubChem CID 135214613) has the molecular formula C50H89N11O10 and a molecular weight of 1004.33 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
• PubChem CID: 135214613
• Molecular Formula: C50H89N11O10
• Molecular Weight: 1004.33 g/mol
• Exact Mass: 1003.68
• IUPAC Name: (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide
• SMILES: CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC1CCCCC1)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NCCN(C)C
• InChI: InChI=1S/C50H89N11O10/c1-12-13-15-22-41(65)61-28-18-21-37(61)44(68)56-35(24-23-34-19-16-14-17-20-34)42(66)53-32-40(64)57-48(4,5)46(70)54-31-39(63)55-36(30-33(2)3)43(67)58-50(8,9)47(71)59-49(6,7)45(69)52-26-25-38(62)51-27-29-60(10)11/h33-37H,12-32H2,1-11H3,(H,51,62)(H,52,69)(H,53,66)(H,54,70)(H,55,63)(H,56,68)(H,57,64)(H,58,67)(H,59,71)/t35-,36?,37-/m0/s1
• InChIKey: DJVBNNJGSCYERD-HSHXSFEOSA-N
• XLogP: 1.03
• TPSA: 285.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.33
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	9
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)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide (CID 135214613) is (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide is CCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC1CCCCC1)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NCCN(C)C.

What is the InChIKey of (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?

The InChIKey is DJVBNNJGSCYERD-HSHXSFEOSA-N. The full InChI is InChI=1S/C50H89N11O10/c1-12-13-15-22-41(65)61-28-18-21-37(61)44(68)56-35(24-23-34-19-16-14-17-20-34)42(66)53-32-40(64)57-48(4,5)46(70)54-31-39(63)55-36(30-33(2)3)43(67)58-50(8,9)47(71)59-49(6,7)45(69)52-26-25-38(62)51-27-29-60(10)11/h33-37H,12-32H2,1-11H3,(H,51,62)(H,52,69)(H,53,66)(H,54,70)(H,55,63)(H,56,68)(H,57,64)(H,58,67)(H,59,71)/t35-,36?,37-/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide has a molecular weight of 1004.33 g/mol, XLogP of 1.03, 30 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-cyclohexyl-1-[[2-[[1-[[2-[[1-[[1-[[1-[[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-hexanoylpyrrolidine-2-carboxamide is sourced from PubChem (CID 135214613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).