(2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide

C62H104N12O13 — CID 168737452

About (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide (PubChem CID 168737452) has the molecular formula C62H104N12O13 and a molecular weight of 1225.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide
• PubChem CID: 168737452
• Molecular Formula: C62H104N12O13
• Molecular Weight: 1225.58 g/mol
• Exact Mass: 1224.78
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](C)[C@@H](C=O)NC(=O)[C@@H](C)N(C)C(=O)C[C@@H](C(=O)N1CCCCC1)N(C)C(=O)[C@H](C1CCCCC1)N(C)C(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CNC)CCCC1
• InChI: InChI=1S/C62H104N12O13/c1-11-41(2)45(39-75)65-55(81)42(3)69(7)51(78)35-49(59(85)73-31-21-14-22-32-73)71(9)60(86)54(44-26-17-13-18-27-44)72(10)61(87)62(29-19-20-30-62)66-56(82)47-28-23-33-74(47)57(83)46(40-76)64-50(77)37-68(6)58(84)48(34-43-24-15-12-16-25-43)70(8)53(80)38-67(5)52(79)36-63-4/h39,41-49,54,63,76H,11-38,40H2,1-10H3,(H,64,77)(H,65,81)(H,66,82)/t41-,42+,45+,46-,47-,48-,49-,54-/m0/s1
• InChIKey: NZUGAXZIMXBBCJ-SRXMZCBMSA-N
• XLogP: 1.03
• TPSA: 299.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.58
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide (CID 168737452) is (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide is CC[C@H](C)[C@@H](C=O)NC(=O)[C@@H](C)N(C)C(=O)C[C@@H](C(=O)N1CCCCC1)N(C)C(=O)[C@H](C1CCCCC1)N(C)C(=O)C1(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CNC)CCCC1.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide?

The InChIKey is NZUGAXZIMXBBCJ-SRXMZCBMSA-N. The full InChI is InChI=1S/C62H104N12O13/c1-11-41(2)45(39-75)65-55(81)42(3)69(7)51(78)35-49(59(85)73-31-21-14-22-32-73)71(9)60(86)54(44-26-17-13-18-27-44)72(10)61(87)62(29-19-20-30-62)66-56(82)47-28-23-33-74(47)57(83)46(40-76)64-50(77)37-68(6)58(84)48(34-43-24-15-12-16-25-43)70(8)53(80)38-67(5)52(79)36-63-4/h39,41-49,54,63,76H,11-38,40H2,1-10H3,(H,64,77)(H,65,81)(H,66,82)/t41-,42+,45+,46-,47-,48-,49-,54-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide has a molecular weight of 1225.58 g/mol, XLogP of 1.03, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetyl]amino]-3-hydroxypropanoyl]-N-[1-[[(1S)-1-cyclohexyl-2-[methyl-[(2S)-4-[methyl-[(2R)-1-[[(2S,3S)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxo-1-piperidin-1-ylbutan-2-yl]amino]-2-oxoethyl]-methylcarbamoyl]cyclopentyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168737452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).