N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide

C49H85N13O10 — CID 155310559

About N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide

N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide (PubChem CID 155310559) has the molecular formula C49H85N13O10 and a molecular weight of 1016.30 g/mol. Its IUPAC name is N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide.

Molecular Properties

• Compound Name: N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide
• PubChem CID: 155310559
• Molecular Formula: C49H85N13O10
• Molecular Weight: 1016.30 g/mol
• Exact Mass: 1015.65
• IUPAC Name: N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide
• SMILES: CCCCCC(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](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C49H85N13O10/c1-6-7-9-14-32(63)28-41(64)55-33(15-20-50)43(66)59-37-19-24-54-42(65)38(25-29(2)3)60-45(68)35(17-22-52)56-44(67)34(16-21-51)58-48(71)39(26-30(4)5)61-49(72)40(27-31-12-10-8-11-13-31)62-46(69)36(18-23-53)57-47(37)70/h8,10-13,29-30,32-40,63H,6-7,9,14-28,50-53H2,1-5H3,(H,54,65)(H,55,64)(H,56,67)(H,57,70)(H,58,71)(H,59,66)(H,60,68)(H,61,72)(H,62,69)/t32?,33-,34+,35+,36+,37+,38+,39+,40-/m1/s1
• InChIKey: PIYRTMVIZWGDCV-STHNKDDASA-N
• XLogP: -2.55
• TPSA: 386.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.30
LogP ≤ 5	-2.55
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 N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide?

The IUPAC name of N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide (CID 155310559) is N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide.

What is the SMILES notation for N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide?

The canonical SMILES for N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide is CCCCCC(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](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 N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide?

The InChIKey is PIYRTMVIZWGDCV-STHNKDDASA-N. The full InChI is InChI=1S/C49H85N13O10/c1-6-7-9-14-32(63)28-41(64)55-33(15-20-50)43(66)59-37-19-24-54-42(65)38(25-29(2)3)60-45(68)35(17-22-52)56-44(67)34(16-21-51)58-48(71)39(26-30(4)5)61-49(72)40(27-31-12-10-8-11-13-31)62-46(69)36(18-23-53)57-47(37)70/h8,10-13,29-30,32-40,63H,6-7,9,14-28,50-53H2,1-5H3,(H,54,65)(H,55,64)(H,56,67)(H,57,70)(H,58,71)(H,59,66)(H,60,68)(H,61,72)(H,62,69)/t32?,33-,34+,35+,36+,37+,38+,39+,40-/m1/s1.

What are the key properties of N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide?

N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide has a molecular weight of 1016.30 g/mol, XLogP of -2.55, 23 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-4-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]butan-2-yl]-3-hydroxyoctanamide is sourced from PubChem (CID 155310559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).