(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane

C57H99N10O9P — CID 177221921

About (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane

(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane (PubChem CID 177221921) has the molecular formula C57H99N10O9P and a molecular weight of 1099.45 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane
• PubChem CID: 177221921
• Molecular Formula: C57H99N10O9P
• Molecular Weight: 1099.45 g/mol
• Exact Mass: 1098.73
• IUPAC Name: (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane
• SMILES: C.CC(C)C[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(P)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C
• InChI: InChI=1S/C56H95N10O9P.CH4/c1-34(2)31-41(46(68)60-43(33-36(5)6)48(70)63-56(11,12)53(75)64-54(7,8)51(73)57-28-30-65(13)14)61-52(74)55(9,10)62-47(69)42(32-35(3)4)59-45(67)40(27-22-37-19-16-15-17-20-37)58-49(71)44-21-18-29-66(44)50(72)38-23-25-39(76)26-24-38;/h23-26,34-37,40-44H,15-22,27-33,76H2,1-14H3,(H,57,73)(H,58,71)(H,59,67)(H,60,68)(H,61,74)(H,62,69)(H,63,70)(H,64,75);1H4/t40-,41-,42-,43-,44-;/m0./s1
• InChIKey: BHXVQNYBYLFFFO-ZVFHMUPUSA-N
• XLogP: 4.23
• TPSA: 256.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.45
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane?

The IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane (CID 177221921) is (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane.

What is the SMILES notation for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane?

The canonical SMILES for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane is C.CC(C)C[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(P)cc1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCN(C)C.

What is the InChIKey of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane?

The InChIKey is BHXVQNYBYLFFFO-ZVFHMUPUSA-N. The full InChI is InChI=1S/C56H95N10O9P.CH4/c1-34(2)31-41(46(68)60-43(33-36(5)6)48(70)63-56(11,12)53(75)64-54(7,8)51(73)57-28-30-65(13)14)61-52(74)55(9,10)62-47(69)42(32-35(3)4)59-45(67)40(27-22-37-19-16-15-17-20-37)58-49(71)44-21-18-29-66(44)50(72)38-23-25-39(76)26-24-38;/h23-26,34-37,40-44H,15-22,27-33,76H2,1-14H3,(H,57,73)(H,58,71)(H,59,67)(H,60,68)(H,61,74)(H,62,69)(H,63,70)(H,64,75);1H4/t40-,41-,42-,43-,44-;/m0./s1.

What are the key properties of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane?

(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane has a molecular weight of 1099.45 g/mol, XLogP of 4.23, 28 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[2-(dimethylamino)ethylamino]-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-oxobutan-2-yl]-1-(4-phosphanylbenzoyl)pyrrolidine-2-carboxamide;methane is sourced from PubChem (CID 177221921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).