(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

C36H50N10O5S — CID 135112447

About (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (PubChem CID 135112447) has the molecular formula C36H50N10O5S and a molecular weight of 734.93 g/mol. Its IUPAC name is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

Molecular Properties

• Compound Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• PubChem CID: 135112447
• Molecular Formula: C36H50N10O5S
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.37
• IUPAC Name: (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• SMILES: CCCNc1ncc(CN2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cn1
• InChI: InChI=1S/C36H50N10O5S/c1-7-13-37-36-38-17-26(18-39-36)19-46-15-14-45(6)35(51)24(5)41-33(50)30(22(2)3)44-31(48)23(4)40-32(49)28-21-52-34(43-28)27(42-29(47)20-46)16-25-11-9-8-10-12-25/h8-12,17-18,21-24,27,30H,7,13-16,19-20H2,1-6H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)(H,37,38,39)/t23-,24+,27-,30-/m0/s1
• InChIKey: YBBIIGPYACFPAC-NAJBNYMCSA-N
• XLogP: 1.89
• TPSA: 190.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The IUPAC name of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (CID 135112447) is (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

What is the SMILES notation for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The canonical SMILES for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is CCCNc1ncc(CN2CCN(C)C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)c3csc(n3)[C@H](Cc3ccccc3)NC(=O)C2)cn1.

What is the InChIKey of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The InChIKey is YBBIIGPYACFPAC-NAJBNYMCSA-N. The full InChI is InChI=1S/C36H50N10O5S/c1-7-13-37-36-38-17-26(18-39-36)19-46-15-14-45(6)35(51)24(5)41-33(50)30(22(2)3)44-31(48)23(4)40-32(49)28-21-52-34(43-28)27(42-29(47)20-46)16-25-11-9-8-10-12-25/h8-12,17-18,21-24,27,30H,7,13-16,19-20H2,1-6H3,(H,40,49)(H,41,50)(H,42,47)(H,44,48)(H,37,38,39)/t23-,24+,27-,30-/m0/s1.

What are the key properties of (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

(4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone has a molecular weight of 734.93 g/mol, XLogP of 1.89, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10R,19S)-19-benzyl-4,10,12-trimethyl-7-propan-2-yl-15-[[2-(propylamino)pyrimidin-5-yl]methyl]-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is sourced from PubChem (CID 135112447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).