(3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide

C52H89N11O10 — CID 165037935

About (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide

(3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide (PubChem CID 165037935) has the molecular formula C52H89N11O10 and a molecular weight of 1028.35 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide
• PubChem CID: 165037935
• Molecular Formula: C52H89N11O10
• Molecular Weight: 1028.35 g/mol
• Exact Mass: 1027.68
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide
• SMILES: CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)C[C@H](O)CCC(C)CC)CCNC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C52H89N11O10/c1-8-13-37-48(69)63-43(27-32(5)6)47(68)56-25-21-41(61-49(70)38(18-22-53)57-45(66)30-36(64)17-16-33(7)9-2)52(73)60-40(20-24-55)51(72)62-42(26-31(3)4)44(65)29-35(28-34-14-11-10-12-15-34)46(67)58-39(19-23-54)50(71)59-37/h10-12,14-15,31-33,35-43,64H,8-9,13,16-30,53-55H2,1-7H3,(H,56,68)(H,57,66)(H,58,67)(H,59,71)(H,60,73)(H,61,70)(H,62,72)(H,63,69)/t33?,35-,36+,37-,38+,39-,40-,41-,42-,43-/m0/s1
• InChIKey: AIOFRTNPFRAXIY-AXAARTEWSA-N
• XLogP: 0.23
• TPSA: 348.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.35
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide?

The IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide (CID 165037935) is (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide.

What is the SMILES notation for (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide?

The canonical SMILES for (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide is CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@@H](Cc2ccccc2)CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CCN)NC(=O)C[C@H](O)CCC(C)CC)CCNC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide?

The InChIKey is AIOFRTNPFRAXIY-AXAARTEWSA-N. The full InChI is InChI=1S/C52H89N11O10/c1-8-13-37-48(69)63-43(27-32(5)6)47(68)56-25-21-41(61-49(70)38(18-22-53)57-45(66)30-36(64)17-16-33(7)9-2)52(73)60-40(20-24-55)51(72)62-42(26-31(3)4)44(65)29-35(28-34-14-11-10-12-15-34)46(67)58-39(19-23-54)50(71)59-37/h10-12,14-15,31-33,35-43,64H,8-9,13,16-30,53-55H2,1-7H3,(H,56,68)(H,57,66)(H,58,67)(H,59,71)(H,60,73)(H,61,70)(H,62,72)(H,63,69)/t33?,35-,36+,37-,38+,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide?

(3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide has a molecular weight of 1028.35 g/mol, XLogP of 0.23, 23 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-amino-1-[[(2S,5S,8S,13S,16S,19S,22S)-2,16-bis(2-aminoethyl)-22-benzyl-8,19-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-6-methyloctanamide is sourced from PubChem (CID 165037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).