2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid

About 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid

2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid (PubChem CID 131955142) has the molecular formula C33H51N9O13 and a molecular weight of 781.82 g/mol. Its IUPAC name is 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid.

Molecular Properties

Compound Name	2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid
PubChem CID	131955142
Molecular Formula	C33H51N9O13
Molecular Weight	781.82 g/mol
Exact Mass	781.36
IUPAC Name	2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid
SMILES	C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC1=O
InChI	InChI=1S/C33H51N9O13/c1-16(43)26-31(53)38-19(14-24(45)46)29(51)36-18(9-10-23(35)44)27(49)39-20(15-25(47)48)32(54)42-13-5-8-22(42)33(55)41-12-4-7-21(41)30(52)37-17(28(50)40-26)6-2-3-11-34/h16-22,26,43H,2-15,34H2,1H3,(H2,35,44)(H,36,51)(H,37,52)(H,38,53)(H,39,49)(H,40,50)(H,45,46)(H,47,48)/t16-,17+,18+,19-,20+,21-,22+,26-/m1/s1
InChIKey	LFPGPXUKGXOZKU-WLVFSCDMSA-N
XLogP	-4.87
TPSA	350.06 Å²
H-Bond Donors	10
H-Bond Acceptors	12
Rotatable Bonds	12
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.82
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid?

The IUPAC name of 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid (CID 131955142) is 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid.

What is the SMILES notation for 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid?

The canonical SMILES for 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid is C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid?

The InChIKey is LFPGPXUKGXOZKU-WLVFSCDMSA-N. The full InChI is InChI=1S/C33H51N9O13/c1-16(43)26-31(53)38-19(14-24(45)46)29(51)36-18(9-10-23(35)44)27(49)39-20(15-25(47)48)32(54)42-13-5-8-22(42)33(55)41-12-4-7-21(41)30(52)37-17(28(50)40-26)6-2-3-11-34/h16-22,26,43H,2-15,34H2,1H3,(H2,35,44)(H,36,51)(H,37,52)(H,38,53)(H,39,49)(H,40,50)(H,45,46)(H,47,48)/t16-,17+,18+,19-,20+,21-,22+,26-/m1/s1.

What are the key properties of 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid?

2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid has a molecular weight of 781.82 g/mol, XLogP of -4.87, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,9S,12S,15R,18R,21S,24R)-21-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-9-(carboxymethyl)-18-[(1R)-1-hydroxyethyl]-2,8,11,14,17,20,23-heptaoxo-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosan-15-yl]acetic acid is sourced from PubChem (CID 131955142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).