(11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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

C47H61N8O11P — CID 170441914

About (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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

(11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 170441914) has the molecular formula C47H61N8O11P and a molecular weight of 945.02 g/mol. Its IUPAC name is (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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: (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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: 170441914
• Molecular Formula: C47H61N8O11P
• Molecular Weight: 945.02 g/mol
• Exact Mass: 944.42
• IUPAC Name: (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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: CC1=C(C(=O)N[C@@H](CCN)C(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc3ccc(OCC(O)CN)c(c3)-c3cc2cc(OC[C@@H](O)CN)c3O)C=NC(c2ccc(C3(C)CC3)cc2)P1
• InChI: InChI=1S/C47H61N8O11P/c1-24-41(59)54-36(46(63)64)16-26-5-10-37(65-22-30(56)19-49)32(15-26)33-17-28(18-38(40(33)58)66-23-31(57)20-50)39(43(61)52-24)55(4)45(62)35(11-14-48)53-42(60)34-21-51-44(67-25(34)2)27-6-8-29(9-7-27)47(3)12-13-47/h5-10,15,17-18,21,24,30-31,35-36,39,44,56-58,67H,11-14,16,19-20,22-23,48-50H2,1-4H3,(H,52,61)(H,53,60)(H,54,59)(H,63,64)/t24-,30?,31-,35-,36?,39?,44?/m0/s1
• InChIKey: LSQGTAUWNQFXAL-OUPZFDMKSA-N
• XLogP: 1.21
• TPSA: 314.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.02
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 170441914) is (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 CC1=C(C(=O)N[C@@H](CCN)C(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)O)Cc3ccc(OCC(O)CN)c(c3)-c3cc2cc(OC[C@@H](O)CN)c3O)C=NC(c2ccc(C3(C)CC3)cc2)P1.

What is the InChIKey of (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 LSQGTAUWNQFXAL-OUPZFDMKSA-N. The full InChI is InChI=1S/C47H61N8O11P/c1-24-41(59)54-36(46(63)64)16-26-5-10-37(65-22-30(56)19-49)32(15-26)33-17-28(18-38(40(33)58)66-23-31(57)20-50)39(43(61)52-24)55(4)45(62)35(11-14-48)53-42(60)34-21-51-44(67-25(34)2)27-6-8-29(9-7-27)47(3)12-13-47/h5-10,15,17-18,21,24,30-31,35-36,39,44,56-58,67H,11-14,16,19-20,22-23,48-50H2,1-4H3,(H,52,61)(H,53,60)(H,54,59)(H,63,64)/t24-,30?,31-,35-,36?,39?,44?/m0/s1.

What are the key properties of (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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?

(11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 945.02 g/mol, XLogP of 1.21, 17 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-17-[(2S)-3-amino-2-hydroxypropoxy]-3-(3-amino-2-hydroxypropoxy)-14-[[(2S)-4-amino-2-[[4-methyl-2-[4-(1-methylcyclopropyl)phenyl]-2,3-dihydro-1,3-azaphosphinine-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 170441914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).