N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide

C48H76N8O10 — CID 134310438

About N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide

N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide (PubChem CID 134310438) has the molecular formula C48H76N8O10 and a molecular weight of 925.18 g/mol. Its IUPAC name is N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide.

Molecular Properties

• Compound Name: N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide
• PubChem CID: 134310438
• Molecular Formula: C48H76N8O10
• Molecular Weight: 925.18 g/mol
• Exact Mass: 924.57
• IUPAC Name: N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide
• SMILES: C=CCCC(=O)NC[C@@H]1C[C@H](N(C)C)[C@@H](O)C(O[C@@H]2[C@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cc(-c5cccc(N)c5)nn4)C3[C@@H](C)NC[C@H](C)C[C@@]2(C)OC)O1
• InChI: InChI=1S/C48H76N8O10/c1-12-14-20-39(57)51-27-35-24-37(54(9)10)41(59)45(63-35)65-43-30(4)40(58)31(5)44(60)64-38(13-2)48(8)42(32(6)50-26-29(3)25-47(43,7)62-11)56(46(61)66-48)22-16-15-21-55-28-36(52-53-55)33-18-17-19-34(49)23-33/h12,17-19,23,28-32,35,37-38,41-43,45,50,59H,1,13-16,20-22,24-27,49H2,2-11H3,(H,51,57)/t29-,30-,31-,32-,35+,37+,38-,41-,42?,43-,45?,47-,48-/m1/s1
• InChIKey: NMGOQGHMTTWAMX-OGCMZPQZSA-N
• XLogP: 4.35
• TPSA: 221.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.18
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide?

The IUPAC name of N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide (CID 134310438) is N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide.

What is the SMILES notation for N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide?

The canonical SMILES for N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide is C=CCCC(=O)NC[C@@H]1C[C@H](N(C)C)[C@@H](O)C(O[C@@H]2[C@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cc(-c5cccc(N)c5)nn4)C3[C@@H](C)NC[C@H](C)C[C@@]2(C)OC)O1.

What is the InChIKey of N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide?

The InChIKey is NMGOQGHMTTWAMX-OGCMZPQZSA-N. The full InChI is InChI=1S/C48H76N8O10/c1-12-14-20-39(57)51-27-35-24-37(54(9)10)41(59)45(63-35)65-43-30(4)40(58)31(5)44(60)64-38(13-2)48(8)42(32(6)50-26-29(3)25-47(43,7)62-11)56(46(61)66-48)22-16-15-21-55-28-36(52-53-55)33-18-17-19-34(49)23-33/h12,17-19,23,28-32,35,37-38,41-43,45,50,59H,1,13-16,20-22,24-27,49H2,2-11H3,(H,51,57)/t29-,30-,31-,32-,35+,37+,38-,41-,42?,43-,45?,47-,48-/m1/s1.

What are the key properties of N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide?

N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide has a molecular weight of 925.18 g/mol, XLogP of 4.35, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,4S,5R)-6-[[(1S,2R,5R,7S,8R,9R,11R,14R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]pent-4-enamide is sourced from PubChem (CID 134310438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).