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

C50H87N13O10 — CID 155311120

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

(3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide (PubChem CID 155311120) has the molecular formula C50H87N13O10 and a molecular weight of 1030.33 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide
• PubChem CID: 155311120
• Molecular Formula: C50H87N13O10
• Molecular Weight: 1030.33 g/mol
• Exact Mass: 1029.67
• IUPAC Name: (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide
• SMILES: CCCCCCC[C@@H](O)CC(=O)N[C@H](CN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C50H87N13O10/c1-6-7-8-9-13-16-33(64)28-42(65)56-41(29-54)50(73)60-37-20-24-55-43(66)38(25-30(2)3)61-45(68)35(18-22-52)57-44(67)34(17-21-51)59-48(71)39(26-31(4)5)62-49(72)40(27-32-14-11-10-12-15-32)63-46(69)36(19-23-53)58-47(37)70/h10-12,14-15,30-31,33-41,64H,6-9,13,16-29,51-54H2,1-5H3,(H,55,66)(H,56,65)(H,57,67)(H,58,70)(H,59,71)(H,60,73)(H,61,68)(H,62,72)(H,63,69)/t33-,34+,35+,36+,37+,38+,39+,40-,41-/m1/s1
• InChIKey: GVAIVKRKOBKMRE-WMQAJRRSSA-N
• XLogP: -2.16
• TPSA: 386.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.33
LogP ≤ 5	-2.16
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)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide?

The IUPAC name of (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide (CID 155311120) is (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide.

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

The canonical SMILES for (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide is CCCCCCC[C@@H](O)CC(=O)N[C@H](CN)C(=O)N[C@H]1CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O.

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

The InChIKey is GVAIVKRKOBKMRE-WMQAJRRSSA-N. The full InChI is InChI=1S/C50H87N13O10/c1-6-7-8-9-13-16-33(64)28-42(65)56-41(29-54)50(73)60-37-20-24-55-43(66)38(25-30(2)3)61-45(68)35(18-22-52)57-44(67)34(17-21-51)59-48(71)39(26-31(4)5)62-49(72)40(27-32-14-11-10-12-15-32)63-46(69)36(19-23-53)58-47(37)70/h10-12,14-15,30-31,33-41,64H,6-9,13,16-29,51-54H2,1-5H3,(H,55,66)(H,56,65)(H,57,67)(H,58,70)(H,59,71)(H,60,73)(H,61,68)(H,62,72)(H,63,69)/t33-,34+,35+,36+,37+,38+,39+,40-,41-/m1/s1.

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

(3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide has a molecular weight of 1030.33 g/mol, XLogP of -2.16, 24 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3,12-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-3-hydroxydecanamide is sourced from PubChem (CID 155311120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).