(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide

C48H68N8O12 — CID 163038956

IUPAC(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide
SMILESCC[C@@H](C)[C@H]1C(=O)N[C@H]([C@H](O)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)O[C@H](C)[C@@H](NC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N1C
InChIInChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)/t26-,27+,28-,35-,36+,37-,38+,39-,40-,41+/m1/s1
InChIKeyASSZAURWVSBFSV-DWVUFHPLSA-N
MW949.12 g/mol
LogP1.12
Rot. Bonds15

About (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide

(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide (PubChem CID 163038956) has the molecular formula C48H68N8O12 and a molecular weight of 949.12 g/mol. Its IUPAC name is (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide
PubChem CID163038956
Molecular FormulaC48H68N8O12
Molecular Weight949.12 g/mol
Exact Mass948.50
IUPAC Name(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide
SMILESCC[C@@H](C)[C@H]1C(=O)N[C@H]([C@H](O)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)O[C@H](C)[C@@H](NC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N1C
InChIInChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)/t26-,27+,28-,35-,36+,37-,38+,39-,40-,41+/m1/s1
InChIKeyASSZAURWVSBFSV-DWVUFHPLSA-N
XLogP1.12
TPSA266.90 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.12
LogP ≤ 51.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide?
The IUPAC name of (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide (CID 163038956) is (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide is CC[C@@H](C)[C@H]1C(=O)N[C@H]([C@H](O)CC)C(=O)N(C)[C@@H](Cc2c[nH]c3ccc(OC)cc23)C(=O)O[C@H](C)[C@@H](NC(=O)[C@@H](NC=O)C(C)C)C(=O)N[C@H](Cc2ccc(OC)cc2)C(=O)N[C@@H](C)C(=O)N1C.
What is the InChIKey of (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide?
The InChIKey is ASSZAURWVSBFSV-DWVUFHPLSA-N. The full InChI is InChI=1S/C48H68N8O12/c1-12-26(5)41-45(62)54-40(37(58)13-2)47(64)55(8)36(21-30-23-49-34-19-18-32(67-11)22-33(30)34)48(65)68-28(7)39(53-43(60)38(25(3)4)50-24-57)44(61)52-35(20-29-14-16-31(66-10)17-15-29)42(59)51-27(6)46(63)56(41)9/h14-19,22-28,35-41,49,58H,12-13,20-21H2,1-11H3,(H,50,57)(H,51,59)(H,52,61)(H,53,60)(H,54,62)/t26-,27+,28-,35-,36+,37-,38+,39-,40-,41+/m1/s1.
What are the key properties of (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide?
(2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide has a molecular weight of 949.12 g/mol, XLogP of 1.12, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,6R,9S,12S,15R,18R,19R)-9-[(2R)-butan-2-yl]-6-[(1R)-1-hydroxypropyl]-3-[(5-methoxy-1H-indol-3-yl)methyl]-15-[(4-methoxyphenyl)methyl]-4,10,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-2-formamido-3-methylbutanamide is sourced from PubChem (CID 163038956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).