(2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

C45H61FN8O4 — CID 163531184

About (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 163531184) has the molecular formula C45H61FN8O4 and a molecular weight of 797.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 163531184
• Molecular Formula: C45H61FN8O4
• Molecular Weight: 797.03 g/mol
• Exact Mass: 796.48
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
• SMILES: CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c2n(c3ccc(C)cc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c2cc(F)ccc21
• InChI: InChI=1S/C45H61FN8O4/c1-8-36(49-42(55)27(4)47-6)44(57)51-18-10-12-30(51)24-34-32-22-26(3)14-16-38(32)53-20-21-54-39-17-15-29(46)23-33(39)35(41(54)40(34)53)25-31-13-11-19-52(31)45(58)37(9-2)50-43(56)28(5)48-7/h14-17,22-23,27-28,30-31,36-37,47-48H,8-13,18-21,24-25H2,1-7H3,(H,49,55)(H,50,56)/t27-,28-,30-,31-,36-,37-/m0/s1
• InChIKey: DTDHXHAFIJUXQL-VZVDJLFCSA-N
• XLogP: 4.80
• TPSA: 132.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 163531184) is (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c2n(c3ccc(C)cc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c2cc(F)ccc21.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

The InChIKey is DTDHXHAFIJUXQL-VZVDJLFCSA-N. The full InChI is InChI=1S/C45H61FN8O4/c1-8-36(49-42(55)27(4)47-6)44(57)51-18-10-12-30(51)24-34-32-22-26(3)14-16-38(32)53-20-21-54-39-17-15-29(46)23-33(39)35(41(54)40(34)53)25-31-13-11-19-52(31)45(58)37(9-2)50-43(56)28(5)48-7/h14-17,22-23,27-28,30-31,36-37,47-48H,8-13,18-21,24-25H2,1-7H3,(H,49,55)(H,50,56)/t27-,28-,30-,31-,36-,37-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide?

(2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 797.03 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2S)-2-[[17-fluoro-6-methyl-20-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 163531184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).