3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C47H59N9O11 — CID 155343783

About 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 155343783) has the molecular formula C47H59N9O11 and a molecular weight of 926.04 g/mol. Its IUPAC name is 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 155343783
• Molecular Formula: C47H59N9O11
• Molecular Weight: 926.04 g/mol
• Exact Mass: 925.43
• IUPAC Name: 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: Cc1nc(-c2ccc(C3(C)CC3)cc2)ncc1C(=O)N[C@@H](CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C47H59N9O11/c1-24-34(21-51-41(52-24)27-6-8-29(9-7-27)47(3)12-13-47)43(61)54-35(11-14-48)45(63)56(4)39-28-17-33(40(59)38(18-28)67-23-31(58)20-50)32-15-26(5-10-37(32)66-22-30(57)19-49)16-36(46(64)65)55-42(60)25(2)53-44(39)62/h5-10,15,17-18,21,25,30-31,35-36,39,57-59H,11-14,16,19-20,22-23,48-50H2,1-4H3,(H,53,62)(H,54,61)(H,55,60)(H,64,65)/t25?,30-,31-,35+,36?,39?/m1/s1
• InChIKey: BNJKNQYFHCYPJY-WNNCHBMQSA-N
• XLogP: 0.55
• TPSA: 327.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.04
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 155343783) is 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is Cc1nc(-c2ccc(C3(C)CC3)cc2)ncc1C(=O)N[C@@H](CCN)C(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O.

What is the InChIKey of 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is BNJKNQYFHCYPJY-WNNCHBMQSA-N. The full InChI is InChI=1S/C47H59N9O11/c1-24-34(21-51-41(52-24)27-6-8-29(9-7-27)47(3)12-13-47)43(61)54-35(11-14-48)45(63)56(4)39-28-17-33(40(59)38(18-28)67-23-31(58)20-50)32-15-26(5-10-37(32)66-22-30(57)19-49)16-36(46(64)65)55-42(60)25(2)53-44(39)62/h5-10,15,17-18,21,25,30-31,35-36,39,57-59H,11-14,16,19-20,22-23,48-50H2,1-4H3,(H,53,62)(H,54,61)(H,55,60)(H,64,65)/t25?,30-,31-,35+,36?,39?/m1/s1.

What are the key properties of 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 926.04 g/mol, XLogP of 0.55, 17 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 155343783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).