2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide

C37H62N8O8 — CID 118720591

IUPAC2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H62N8O8/c1-9-22(8)30-37(53)45-15-11-13-27(45)34(50)39-23(16-19(2)3)31(47)41-25(17-20(4)5)36(52)44-14-10-12-26(44)33(49)40-24(18-28(38)46)32(48)42-29(21(6)7)35(51)43-30/h19-27,29-30H,9-18H2,1-8H3,(H2,38,46)(H,39,50)(H,40,49)(H,41,47)(H,42,48)(H,43,51)/t22-,23-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyVULVCYGXJYMPAZ-PXCFLYLPSA-N
MW746.95 g/mol
LogP0.08
Rot. Bonds9

About 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide

2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide (PubChem CID 118720591) has the molecular formula C37H62N8O8 and a molecular weight of 746.95 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide.

Molecular Properties

Compound Name2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide
PubChem CID118720591
Molecular FormulaC37H62N8O8
Molecular Weight746.95 g/mol
Exact Mass746.47
IUPAC Name2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H62N8O8/c1-9-22(8)30-37(53)45-15-11-13-27(45)34(50)39-23(16-19(2)3)31(47)41-25(17-20(4)5)36(52)44-14-10-12-26(44)33(49)40-24(18-28(38)46)32(48)42-29(21(6)7)35(51)43-30/h19-27,29-30H,9-18H2,1-8H3,(H2,38,46)(H,39,50)(H,40,49)(H,41,47)(H,42,48)(H,43,51)/t22-,23-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyVULVCYGXJYMPAZ-PXCFLYLPSA-N
XLogP0.08
TPSA229.21 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide?
The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide (CID 118720591) is 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide.
What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide?
The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide?
The InChIKey is VULVCYGXJYMPAZ-PXCFLYLPSA-N. The full InChI is InChI=1S/C37H62N8O8/c1-9-22(8)30-37(53)45-15-11-13-27(45)34(50)39-23(16-19(2)3)31(47)41-25(17-20(4)5)36(52)44-14-10-12-26(44)33(49)40-24(18-28(38)46)32(48)42-29(21(6)7)35(51)43-30/h19-27,29-30H,9-18H2,1-8H3,(H2,38,46)(H,39,50)(H,40,49)(H,41,47)(H,42,48)(H,43,51)/t22-,23-,24-,25-,26-,27-,29-,30-/m0/s1.
What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide?
2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide has a molecular weight of 746.95 g/mol, XLogP of 0.08, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S,9S,15S,18S,21S,24S)-15-[(2S)-butan-2-yl]-3,6-bis(2-methylpropyl)-2,5,8,14,17,20,23-heptaoxo-18-propan-2-yl-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-21-yl]acetamide is sourced from PubChem (CID 118720591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).