(2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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

C44H58F2N8O4 — CID 45381968

About (2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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-[[7,16-difluoro-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 45381968) has the molecular formula C44H58F2N8O4 and a molecular weight of 801.00 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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-[[7,16-difluoro-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: 45381968
• Molecular Formula: C44H58F2N8O4
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.45
• IUPAC Name: (2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c2ccc(F)cc21
• InChI: InChI=1S/C44H58F2N8O4/c1-7-35(49-41(55)25(3)47-5)43(57)51-17-9-11-29(51)23-33-31-15-13-27(45)21-37(31)53-19-20-54-38-22-28(46)14-16-32(38)34(40(54)39(33)53)24-30-12-10-18-52(30)44(58)36(8-2)50-42(56)26(4)48-6/h13-16,21-22,25-26,29-30,35-36,47-48H,7-12,17-20,23-24H2,1-6H3,(H,49,55)(H,50,56)/t25-,26-,29-,30-,35-,36-/m0/s1
• InChIKey: KFYDCGLQWHRTDT-OBLCIVIFSA-N
• XLogP: 4.63
• 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	801.00
LogP ≤ 5	4.63
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-[[7,16-difluoro-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-[[7,16-difluoro-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 45381968) is (2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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-[[7,16-difluoro-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-[[7,16-difluoro-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(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)c2ccc(F)cc21.

What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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 KFYDCGLQWHRTDT-OBLCIVIFSA-N. The full InChI is InChI=1S/C44H58F2N8O4/c1-7-35(49-41(55)25(3)47-5)43(57)51-17-9-11-29(51)23-33-31-15-13-27(45)21-37(31)53-19-20-54-38-22-28(46)14-16-32(38)34(40(54)39(33)53)24-30-12-10-18-52(30)44(58)36(8-2)50-42(56)26(4)48-6/h13-16,21-22,25-26,29-30,35-36,47-48H,7-12,17-20,23-24H2,1-6H3,(H,49,55)(H,50,56)/t25-,26-,29-,30-,35-,36-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-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-[[7,16-difluoro-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 801.00 g/mol, XLogP of 4.63, 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-[[7,16-difluoro-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 45381968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).