(2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

C47H63F2N7O4 — CID 58540615

About (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 58540615) has the molecular formula C47H63F2N7O4 and a molecular weight of 828.06 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• PubChem CID: 58540615
• Molecular Formula: C47H63F2N7O4
• Molecular Weight: 828.06 g/mol
• Exact Mass: 827.49
• IUPAC Name: (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2ccc(F)cc21)C(C)C
• InChI: InChI=1S/C47H63F2N7O4/c1-9-28(6)44(57)51-40(26(2)3)46(59)53-18-10-12-32(53)24-36-34-16-14-30(48)22-38(34)55-20-21-56-39-23-31(49)15-17-35(39)37(43(56)42(36)55)25-33-13-11-19-54(33)47(60)41(27(4)5)52-45(58)29(7)50-8/h14-17,22-23,26-29,32-33,40-41,50H,9-13,18-21,24-25H2,1-8H3,(H,51,57)(H,52,58)/t28-,29+,32+,33+,40+,41+/m1/s1
• InChIKey: HNYPRKJYCMZODD-LWPGBYATSA-N
• XLogP: 6.56
• TPSA: 120.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.06
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 58540615) is (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1Cc1c2n(c3cc(F)ccc13)CCn1c-2c(C[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)c2ccc(F)cc21)C(C)C.

What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

The InChIKey is HNYPRKJYCMZODD-LWPGBYATSA-N. The full InChI is InChI=1S/C47H63F2N7O4/c1-9-28(6)44(57)51-40(26(2)3)46(59)53-18-10-12-32(53)24-36-34-16-14-30(48)22-38(34)55-20-21-56-39-23-31(49)15-17-35(39)37(43(56)42(36)55)25-33-13-11-19-54(33)47(60)41(27(4)5)52-45(58)29(7)50-8/h14-17,22-23,26-29,32-33,40-41,50H,9-13,18-21,24-25H2,1-8H3,(H,51,57)(H,52,58)/t28-,29+,32+,33+,40+,41+/m1/s1.

What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?

(2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 828.06 g/mol, XLogP of 6.56, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(2S)-2-[[7,16-difluoro-20-[[(2S)-1-[(2S)-3-methyl-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]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 58540615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).