(2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide

C62H95ClFN11O11 — CID 174237989

About (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide

(2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide (PubChem CID 174237989) has the molecular formula C62H95ClFN11O11 and a molecular weight of 1224.96 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide
• PubChem CID: 174237989
• Molecular Formula: C62H95ClFN11O11
• Molecular Weight: 1224.96 g/mol
• Exact Mass: 1223.69
• IUPAC Name: (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide
• SMILES: COc1ccc(C[C@@H](C(=O)N[C@@H](CC(C)C)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)NC2(CN(C)C)CCC2)N(C=O)[C@@H]2CCCN2C(=O)c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C62H95ClFN11O11/c1-37(2)30-44(51(78)66-45(31-38(3)4)52(79)71-61(11,12)58(85)72-59(7,8)56(83)65-28-25-49(77)69-62(26-17-27-62)35-73(13)14)68-57(84)60(9,10)70-53(80)46(32-39(5)6)67-54(81)47(34-40-19-24-48(86-15)43(63)33-40)75(36-76)50-18-16-29-74(50)55(82)41-20-22-42(64)23-21-41/h19-24,33,36-39,44-47,50H,16-18,25-32,34-35H2,1-15H3,(H,65,83)(H,66,78)(H,67,81)(H,68,84)(H,69,77)(H,70,80)(H,71,79)(H,72,85)/t44-,45-,46-,47-,50+/m0/s1
• InChIKey: SFJCCKIITGTOAW-VWUPKBOPSA-N
• XLogP: 4.50
• TPSA: 285.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.96
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide (CID 174237989) is (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide is COc1ccc(C[C@@H](C(=O)N[C@@H](CC(C)C)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)NC2(CN(C)C)CCC2)N(C=O)[C@@H]2CCCN2C(=O)c2ccc(F)cc2)cc1Cl.

What is the InChIKey of (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide?

The InChIKey is SFJCCKIITGTOAW-VWUPKBOPSA-N. The full InChI is InChI=1S/C62H95ClFN11O11/c1-37(2)30-44(51(78)66-45(31-38(3)4)52(79)71-61(11,12)58(85)72-59(7,8)56(83)65-28-25-49(77)69-62(26-17-27-62)35-73(13)14)68-57(84)60(9,10)70-53(80)46(32-39(5)6)67-54(81)47(34-40-19-24-48(86-15)43(63)33-40)75(36-76)50-18-16-29-74(50)55(82)41-20-22-42(64)23-21-41/h19-24,33,36-39,44-47,50H,16-18,25-32,34-35H2,1-15H3,(H,65,83)(H,66,78)(H,67,81)(H,68,84)(H,69,77)(H,70,80)(H,71,79)(H,72,85)/t44-,45-,46-,47-,50+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide?

(2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide has a molecular weight of 1224.96 g/mol, XLogP of 4.50, 32 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(3-chloro-4-methoxyphenyl)-2-[[(2S)-1-(4-fluorobenzoyl)pyrrolidin-2-yl]-formylamino]propanoyl]amino]-N-[1-[[(2S)-1-[[(2S)-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]-4-methylpentanamide is sourced from PubChem (CID 174237989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).