2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide

About 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide

2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide (PubChem CID 163128379) has the molecular formula C37H63N9O9 and a molecular weight of 777.97 g/mol. Its IUPAC name is 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide.

Molecular Properties

Compound Name	2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide
PubChem CID	163128379
Molecular Formula	C37H63N9O9
Molecular Weight	777.97 g/mol
Exact Mass	777.47
IUPAC Name	2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide
SMILES	CC(C)CC1NC(=O)C(NC(=O)C(NC=O)C(C)C)C(C)OC(=O)C2CCCNN2C(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(C(C)C)NC1=O
InChI	InChI=1S/C37H63N9O9/c1-19(2)16-24-31(48)43-29(22(7)8)36(53)45-26(12-10-14-39-45)32(49)42-25(17-20(3)4)35(52)46-27(13-11-15-40-46)37(54)55-23(9)30(34(51)41-24)44-33(50)28(21(5)6)38-18-47/h18-30,39-40H,10-17H2,1-9H3,(H,38,47)(H,41,51)(H,42,49)(H,43,48)(H,44,50)
InChIKey	FEHACNSPRZIUGG-UHFFFAOYSA-N
XLogP	-0.62
TPSA	236.48 Å²
H-Bond Donors	7
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide?

The IUPAC name of 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide (CID 163128379) is 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide.

What is the SMILES notation for 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide?

The canonical SMILES for 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide is CC(C)CC1NC(=O)C(NC(=O)C(NC=O)C(C)C)C(C)OC(=O)C2CCCNN2C(=O)C(CC(C)C)NC(=O)C2CCCNN2C(=O)C(C(C)C)NC1=O.

What is the InChIKey of 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide?

The InChIKey is FEHACNSPRZIUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N9O9/c1-19(2)16-24-31(48)43-29(22(7)8)36(53)45-26(12-10-14-39-45)32(49)42-25(17-20(3)4)35(52)46-27(13-11-15-40-46)37(54)55-23(9)30(34(51)41-24)44-33(50)28(21(5)6)38-18-47/h18-30,39-40H,10-17H2,1-9H3,(H,38,47)(H,41,51)(H,42,49)(H,43,48)(H,44,50).

What are the key properties of 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide?

2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide has a molecular weight of 777.97 g/mol, XLogP of -0.62, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-formamido-3-methyl-N-[20-methyl-3,16-bis(2-methylpropyl)-2,5,12,15,18,22-hexaoxo-13-propan-2-yl-21-oxa-1,4,10,11,14,17,27-heptazatricyclo[21.4.0.06,11]heptacosan-19-yl]butanamide is sourced from PubChem (CID 163128379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).