(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

C60H107N11O11 — CID 177221964

About (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 177221964) has the molecular formula C60H107N11O11 and a molecular weight of 1158.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177221964
• Molecular Formula: C60H107N11O11
• Molecular Weight: 1158.58 g/mol
• Exact Mass: 1157.82
• IUPAC Name: (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](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)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C
• InChI: InChI=1S/C60H107N11O11/c1-18-39(8)26-29-47(73)71-32-22-25-45(71)53(78)63-42(28-27-41-23-20-19-21-24-41)50(75)66-48(49(74)38(6)7)54(79)68-59(12,13)56(81)65-43(33-36(2)3)51(76)64-44(34-37(4)5)52(77)67-60(14,15)57(82)69-58(10,11)55(80)61-31-30-46(72)62-40(9)35-70(16)17/h26,29,36-45,48-49,74H,18-25,27-28,30-35H2,1-17H3,(H,61,80)(H,62,72)(H,63,78)(H,64,76)(H,65,81)(H,66,75)(H,67,77)(H,68,79)(H,69,82)/b29-26+/t39-,40-,42-,43-,44-,45-,48-,49+/m0/s1
• InChIKey: FJAYLKULSKOOOR-OAIPQVMDSA-N
• XLogP: 3.25
• TPSA: 305.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.58
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide (CID 177221964) is (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide is CC[C@H](C)/C=C/C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC1CCCCC1)C(=O)N[C@H](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)NCCC(=O)N[C@@H](C)CN(C)C)[C@H](O)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?

The InChIKey is FJAYLKULSKOOOR-OAIPQVMDSA-N. The full InChI is InChI=1S/C60H107N11O11/c1-18-39(8)26-29-47(73)71-32-22-25-45(71)53(78)63-42(28-27-41-23-20-19-21-24-41)50(75)66-48(49(74)38(6)7)54(79)68-59(12,13)56(81)65-43(33-36(2)3)51(76)64-44(34-37(4)5)52(77)67-60(14,15)57(82)69-58(10,11)55(80)61-31-30-46(72)62-40(9)35-70(16)17/h26,29,36-45,48-49,74H,18-25,27-28,30-35H2,1-17H3,(H,61,80)(H,62,72)(H,63,78)(H,64,76)(H,65,81)(H,66,75)(H,67,77)(H,68,79)(H,69,82)/b29-26+/t39-,40-,42-,43-,44-,45-,48-,49+/m0/s1.

What are the key properties of (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 1158.58 g/mol, XLogP of 3.25, 33 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-cyclohexyl-1-[[(2S,3R)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]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]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177221964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).