N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide

C53H91N11O9 — CID 160683017

About N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide

N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide (PubChem CID 160683017) has the molecular formula C53H91N11O9 and a molecular weight of 1026.38 g/mol. Its IUPAC name is N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide.

Molecular Properties

• Compound Name: N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide
• PubChem CID: 160683017
• Molecular Formula: C53H91N11O9
• Molecular Weight: 1026.38 g/mol
• Exact Mass: 1025.70
• IUPAC Name: N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide
• SMILES: CCCCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C53H91N11O9/c1-7-9-10-11-12-13-17-21-46(66)58-39(22-26-54)50(70)62-42-25-29-57-48(68)44(31-35(5)6)64-49(69)38(18-8-2)60-51(71)40(23-27-55)59-47(67)37(30-34(3)4)33-45(65)43(32-36-19-15-14-16-20-36)63-52(72)41(24-28-56)61-53(42)73/h14-16,19-20,34-35,37-44H,7-13,17-18,21-33,54-56H2,1-6H3,(H,57,68)(H,58,66)(H,59,67)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H,64,69)/t37-,38+,39-,40+,41+,42+,43-,44+/m1/s1
• InChIKey: YMJXIAKOIFVEAT-YEAVLSSHSA-N
• XLogP: 1.80
• TPSA: 327.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.38
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide?

The IUPAC name of N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide (CID 160683017) is N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide.

What is the SMILES notation for N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide?

The canonical SMILES for N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide is CCCCCCCCCC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide?

The InChIKey is YMJXIAKOIFVEAT-YEAVLSSHSA-N. The full InChI is InChI=1S/C53H91N11O9/c1-7-9-10-11-12-13-17-21-46(66)58-39(22-26-54)50(70)62-42-25-29-57-48(68)44(31-35(5)6)64-49(69)38(18-8-2)60-51(71)40(23-27-55)59-47(67)37(30-34(3)4)33-45(65)43(32-36-19-15-14-16-20-36)63-52(72)41(24-28-56)61-53(42)73/h14-16,19-20,34-35,37-44H,7-13,17-18,21-33,54-56H2,1-6H3,(H,57,68)(H,58,66)(H,59,67)(H,60,71)(H,61,73)(H,62,70)(H,63,72)(H,64,69)/t37-,38+,39-,40+,41+,42+,43-,44+/m1/s1.

What are the key properties of N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide?

N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide has a molecular weight of 1026.38 g/mol, XLogP of 1.80, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19R,22R)-2,16-bis(2-aminoethyl)-19-benzyl-8,22-bis(2-methylpropyl)-3,6,9,14,17,20,23-heptaoxo-5-propyl-1,4,7,10,15,18-hexazacyclotricos-13-yl]amino]-1-oxobutan-2-yl]decanamide is sourced from PubChem (CID 160683017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).