N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide

About N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide

N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide (PubChem CID 161117331) has the molecular formula C53H89N11O10 and a molecular weight of 1040.36 g/mol. Its IUPAC name is N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name	N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide
PubChem CID	161117331
Molecular Formula	C53H89N11O10
Molecular Weight	1040.36 g/mol
Exact Mass	1039.68
IUPAC Name	N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide
SMILES	CCCCCC1CCC(C(=O)N[C@H](CCN)C(=O)C[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)CC(=O)[C@H](CCN)NC2=O)CC1
InChI	InChI=1S/C53H89N11O10/c1-5-6-8-11-34-14-16-36(17-15-34)47(68)59-39(18-23-54)44(66)30-37-22-27-58-53(74)46(33(4)65)64-51(72)42(21-26-57)61-50(71)41(20-25-56)62-52(73)43(28-32(2)3)63-49(70)38(29-35-12-9-7-10-13-35)31-45(67)40(19-24-55)60-48(37)69/h7,9-10,12-13,32-34,36-43,46,65H,5-6,8,11,14-31,54-57H2,1-4H3,(H,58,74)(H,59,68)(H,60,69)(H,61,71)(H,62,73)(H,63,70)(H,64,72)/t33-,34?,36?,37-,38+,39-,40+,41+,42+,43+,46+/m1/s1
InChIKey	UKMIWLUJOAQABP-SYNAJIMSSA-N
XLogP	0.02
TPSA	362.15 Å²
H-Bond Donors	12
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.36
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide?

The IUPAC name of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide (CID 161117331) is N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide?

The canonical SMILES for N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide is CCCCCC1CCC(C(=O)N[C@H](CCN)C(=O)C[C@H]2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccccc3)CC(=O)[C@H](CCN)NC2=O)CC1.

What is the InChIKey of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide?

The InChIKey is UKMIWLUJOAQABP-SYNAJIMSSA-N. The full InChI is InChI=1S/C53H89N11O10/c1-5-6-8-11-34-14-16-36(17-15-34)47(68)59-39(18-23-54)44(66)30-37-22-27-58-53(74)46(33(4)65)64-51(72)42(21-26-57)61-50(71)41(20-25-56)62-52(73)43(28-32(2)3)63-49(70)38(29-35-12-9-7-10-13-35)31-45(67)40(19-24-55)60-48(37)69/h7,9-10,12-13,32-34,36-43,46,65H,5-6,8,11,14-31,54-57H2,1-4H3,(H,58,74)(H,59,68)(H,60,69)(H,61,71)(H,62,73)(H,63,70)(H,64,72)/t33-,34?,36?,37-,38+,39-,40+,41+,42+,43+,46+/m1/s1.

What are the key properties of N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide?

Where does this data come from?

All data for N-[(3R)-5-amino-2-oxo-1-[(2S,5S,8S,11S,16R,19S,22S)-5,8,19-tris(2-aminoethyl)-22-benzyl-11-[(1R)-1-hydroxyethyl]-2-(2-methylpropyl)-3,6,9,12,17,20,23-heptaoxo-1,4,7,10,13,18-hexazacyclotricos-16-yl]pentan-3-yl]-4-pentylcyclohexane-1-carboxamide is sourced from PubChem (CID 161117331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).