(3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C33H50N4O9 — CID 56657666

IUPAC(3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@@H](C)[C@H]1C(=O)O[C@H](Cc2ccc(N)cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C33H50N4O9/c1-11-18(3)26-32(42)45-21(6)28(38)35(8)20(5)31(41)44-22(7)29(39)36(9)27(19(4)12-2)33(43)46-25(30(40)37(26)10)17-23-13-15-24(34)16-14-23/h13-16,18-22,25-27H,11-12,17,34H2,1-10H3/t18-,19-,20+,21-,22-,25-,26+,27+/m1/s1
InChIKeyZCEUBLSIDRGZDZ-LFRLWGIZSA-N
MW646.78 g/mol
LogP2.19
Rot. Bonds6

About (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 56657666) has the molecular formula C33H50N4O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID56657666
Molecular FormulaC33H50N4O9
Molecular Weight646.78 g/mol
Exact Mass646.36
IUPAC Name(3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@@H](C)[C@H]1C(=O)O[C@H](Cc2ccc(N)cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C33H50N4O9/c1-11-18(3)26-32(42)45-21(6)28(38)35(8)20(5)31(41)44-22(7)29(39)36(9)27(19(4)12-2)33(43)46-25(30(40)37(26)10)17-23-13-15-24(34)16-14-23/h13-16,18-22,25-27H,11-12,17,34H2,1-10H3/t18-,19-,20+,21-,22-,25-,26+,27+/m1/s1
InChIKeyZCEUBLSIDRGZDZ-LFRLWGIZSA-N
XLogP2.19
TPSA165.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.78
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 56657666) is (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@@H](C)[C@H]1C(=O)O[C@H](Cc2ccc(N)cc2)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C)C(=O)N(C)[C@@H](C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is ZCEUBLSIDRGZDZ-LFRLWGIZSA-N. The full InChI is InChI=1S/C33H50N4O9/c1-11-18(3)26-32(42)45-21(6)28(38)35(8)20(5)31(41)44-22(7)29(39)36(9)27(19(4)12-2)33(43)46-25(30(40)37(26)10)17-23-13-15-24(34)16-14-23/h13-16,18-22,25-27H,11-12,17,34H2,1-10H3/t18-,19-,20+,21-,22-,25-,26+,27+/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 646.78 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-6-[(4-aminophenyl)methyl]-3,9-bis[(2R)-butan-2-yl]-4,10,12,15,16,18-hexamethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 56657666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).