N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide

About N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide

N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide (PubChem CID 140847931) has the molecular formula C48H72N10O10 and a molecular weight of 949.16 g/mol. Its IUPAC name is N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide.

Molecular Properties

Compound Name	N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide
PubChem CID	140847931
Molecular Formula	C48H72N10O10
Molecular Weight	949.16 g/mol
Exact Mass	948.54
IUPAC Name	N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide
SMILES	CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC(=O)c3cnccn3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C
InChI	InChI=1S/C48H72N10O10/c1-11-38-48(7)41(58(46(63)68-48)20-13-12-19-57-27-36(54-55-57)32-15-14-16-33(49)21-32)31(5)52-24-28(2)23-47(6,64-10)42(29(3)39(59)30(4)44(62)66-38)67-45-40(60)37(56(8)9)22-34(65-45)25-53-43(61)35-26-50-17-18-51-35/h14-18,21,26-31,34,37-38,40-42,45,52,60H,11-13,19-20,22-25,49H2,1-10H3,(H,53,61)/t28-,29+,30-,31-,34?,37?,38-,40?,41-,42-,45+,47-,48-/m1/s1
InChIKey	RWSGEEXWZNDYRE-ITDUTFEASA-N
XLogP	3.48
TPSA	247.71 Å²
H-Bond Donors	4
H-Bond Acceptors	18
Rotatable Bonds	14
Heavy Atoms	68
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.16
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide?

The IUPAC name of N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide (CID 140847931) is N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide.

What is the SMILES notation for N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide?

The canonical SMILES for N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CNC(=O)c3cnccn3)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide?

The InChIKey is RWSGEEXWZNDYRE-ITDUTFEASA-N. The full InChI is InChI=1S/C48H72N10O10/c1-11-38-48(7)41(58(46(63)68-48)20-13-12-19-57-27-36(54-55-57)32-15-14-16-33(49)21-32)31(5)52-24-28(2)23-47(6,64-10)42(29(3)39(59)30(4)44(62)66-38)67-45-40(60)37(56(8)9)22-34(65-45)25-53-43(61)35-26-50-17-18-51-35/h14-18,21,26-31,34,37-38,40-42,45,52,60H,11-13,19-20,22-25,49H2,1-10H3,(H,53,61)/t28-,29+,30-,31-,34?,37?,38-,40?,41-,42-,45+,47-,48-/m1/s1.

What are the key properties of N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide?

Where does this data come from?

All data for N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-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]pyrazine-2-carboxamide is sourced from PubChem (CID 140847931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).