(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate

About (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate

(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate (PubChem CID 10328291) has the molecular formula C46H62ClN7O8 and a molecular weight of 876.50 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate.

Molecular Properties

Compound Name	(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate
PubChem CID	10328291
Molecular Formula	C46H62ClN7O8
Molecular Weight	876.50 g/mol
Exact Mass	875.43
IUPAC Name	(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate
SMILES	CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChI	InChI=1S/C46H62ClN7O8/c1-3-30(2)39-45(60)54-26-14-11-22-38(54)44(59)53-25-13-10-21-36(53)41(56)49-34(20-9-12-24-48-46(61)62-29-32-18-7-8-19-33(32)47)43(58)52-27-15-23-37(52)42(57)50-35(40(55)51-39)28-31-16-5-4-6-17-31/h4-8,16-19,30,34-39H,3,9-15,20-29H2,1-2H3,(H,48,61)(H,49,56)(H,50,57)(H,51,55)/t30?,34-,35-,36+,37+,38-,39+/m1/s1
InChIKey	XROAYWBAETTWAW-LQXYMLJWSA-N
XLogP	4.25
TPSA	186.56 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	876.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate (CID 10328291) is (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate is CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCNC(=O)OCc2ccccc2Cl)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate?

The InChIKey is XROAYWBAETTWAW-LQXYMLJWSA-N. The full InChI is InChI=1S/C46H62ClN7O8/c1-3-30(2)39-45(60)54-26-14-11-22-38(54)44(59)53-25-13-10-21-36(53)41(56)49-34(20-9-12-24-48-46(61)62-29-32-18-7-8-19-33(32)47)43(58)52-27-15-23-37(52)42(57)50-35(40(55)51-39)28-31-16-5-4-6-17-31/h4-8,16-19,30,34-39H,3,9-15,20-29H2,1-2H3,(H,48,61)(H,49,56)(H,50,57)(H,51,55)/t30?,34-,35-,36+,37+,38-,39+/m1/s1.

What are the key properties of (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate?

(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate has a molecular weight of 876.50 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate is sourced from PubChem (CID 10328291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).