(3R,8S)-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]-3-hydroxy-8-methyldecanamide

C54H93N11O10 — CID 165022738

About (3R,8S)-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]-3-hydroxy-8-methyldecanamide

(3R,8S)-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]-3-hydroxy-8-methyldecanamide (PubChem CID 165022738) has the molecular formula C54H93N11O10 and a molecular weight of 1056.40 g/mol. Its IUPAC name is (3R,8S)-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]-3-hydroxy-8-methyldecanamide.

Molecular Properties

• Compound Name: (3R,8S)-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]-3-hydroxy-8-methyldecanamide
• PubChem CID: 165022738
• Molecular Formula: C54H93N11O10
• Molecular Weight: 1056.40 g/mol
• Exact Mass: 1055.71
• IUPAC Name: (3R,8S)-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]-3-hydroxy-8-methyldecanamide
• SMILES: CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)C[C@H](O)CCCC[C@@H](C)CC)CCNC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C54H93N11O10/c1-8-15-39-50(71)65-45(29-34(5)6)49(70)58-27-23-43(63-51(72)40(20-24-55)59-47(68)32-38(66)19-14-13-16-35(7)9-2)54(75)62-42(22-26-57)53(74)64-44(30-36-17-11-10-12-18-36)46(67)31-37(28-33(3)4)48(69)60-41(21-25-56)52(73)61-39/h10-12,17-18,33-35,37-45,66H,8-9,13-16,19-32,55-57H2,1-7H3,(H,58,70)(H,59,68)(H,60,69)(H,61,73)(H,62,75)(H,63,72)(H,64,74)(H,65,71)/t35-,37+,38+,39-,40+,41-,42-,43-,44+,45-/m0/s1
• InChIKey: CZWCHGKNJBTIMV-MSIUTFOKSA-N
• XLogP: 1.01
• TPSA: 348.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.40
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-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]-3-hydroxy-8-methyldecanamide?

The IUPAC name of (3R,8S)-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]-3-hydroxy-8-methyldecanamide (CID 165022738) is (3R,8S)-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]-3-hydroxy-8-methyldecanamide.

What is the SMILES notation for (3R,8S)-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]-3-hydroxy-8-methyldecanamide?

The canonical SMILES for (3R,8S)-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]-3-hydroxy-8-methyldecanamide is CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)C[C@H](O)CCCC[C@@H](C)CC)CCNC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (3R,8S)-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]-3-hydroxy-8-methyldecanamide?

The InChIKey is CZWCHGKNJBTIMV-MSIUTFOKSA-N. The full InChI is InChI=1S/C54H93N11O10/c1-8-15-39-50(71)65-45(29-34(5)6)49(70)58-27-23-43(63-51(72)40(20-24-55)59-47(68)32-38(66)19-14-13-16-35(7)9-2)54(75)62-42(22-26-57)53(74)64-44(30-36-17-11-10-12-18-36)46(67)31-37(28-33(3)4)48(69)60-41(21-25-56)52(73)61-39/h10-12,17-18,33-35,37-45,66H,8-9,13-16,19-32,55-57H2,1-7H3,(H,58,70)(H,59,68)(H,60,69)(H,61,73)(H,62,75)(H,63,72)(H,64,74)(H,65,71)/t35-,37+,38+,39-,40+,41-,42-,43-,44+,45-/m0/s1.

What are the key properties of (3R,8S)-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]-3-hydroxy-8-methyldecanamide?

(3R,8S)-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]-3-hydroxy-8-methyldecanamide has a molecular weight of 1056.40 g/mol, XLogP of 1.01, 25 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8S)-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]-3-hydroxy-8-methyldecanamide is sourced from PubChem (CID 165022738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).