(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide

C51H89N13O10 — CID 155310420

About (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide

(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide (PubChem CID 155310420) has the molecular formula C51H89N13O10 and a molecular weight of 1044.35 g/mol. Its IUPAC name is (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide
• PubChem CID: 155310420
• Molecular Formula: C51H89N13O10
• Molecular Weight: 1044.35 g/mol
• Exact Mass: 1043.69
• IUPAC Name: (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C51H89N13O10/c1-6-7-8-9-13-16-34(65)29-43(66)57-36(19-23-52)46(69)61-39-22-26-56-44(67)40(27-31(2)3)62-48(71)38(21-25-54)60-51(74)42(30-55)64-50(73)41(28-32(4)5)63-45(68)35(18-17-33-14-11-10-12-15-33)58-47(70)37(20-24-53)59-49(39)72/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-55H2,1-5H3,(H,56,67)(H,57,66)(H,58,70)(H,59,72)(H,60,74)(H,61,69)(H,62,71)(H,63,68)(H,64,73)/t34-,35-,36-,37+,38+,39+,40+,41+,42+/m1/s1
• InChIKey: DWLQVGLCLLMXPW-SLZQGDRQSA-N
• XLogP: -1.77
• TPSA: 386.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.35
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide (CID 155310420) is (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide.

What is the SMILES notation for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

The canonical SMILES for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide is CCCCCCC[C@@H](O)CC(=O)N[C@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

The InChIKey is DWLQVGLCLLMXPW-SLZQGDRQSA-N. The full InChI is InChI=1S/C51H89N13O10/c1-6-7-8-9-13-16-34(65)29-43(66)57-36(19-23-52)46(69)61-39-22-26-56-44(67)40(27-31(2)3)62-48(71)38(21-25-54)60-51(74)42(30-55)64-50(73)41(28-32(4)5)63-45(68)35(18-17-33-14-11-10-12-15-33)58-47(70)37(20-24-53)59-49(39)72/h10-12,14-15,31-32,34-42,65H,6-9,13,16-30,52-55H2,1-5H3,(H,56,67)(H,57,66)(H,58,70)(H,59,72)(H,60,74)(H,61,69)(H,62,71)(H,63,68)(H,64,73)/t34-,35-,36-,37+,38+,39+,40+,41+,42+/m1/s1.

What are the key properties of (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide?

(3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide has a molecular weight of 1044.35 g/mol, XLogP of -1.77, 25 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,18-bis(2-aminoethyl)-9-(aminomethyl)-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-15-(2-phenylethyl)-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 155310420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).