N-[(2S)-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-hydroxy-7-methyloctanamide

C50H87N13O10 — CID 155311116

About N-[(2S)-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-hydroxy-7-methyloctanamide

N-[(2S)-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-hydroxy-7-methyloctanamide (PubChem CID 155311116) has the molecular formula C50H87N13O10 and a molecular weight of 1030.33 g/mol. Its IUPAC name is N-[(2S)-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-hydroxy-7-methyloctanamide.

Molecular Properties

• Compound Name: N-[(2S)-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-hydroxy-7-methyloctanamide
• PubChem CID: 155311116
• Molecular Formula: C50H87N13O10
• Molecular Weight: 1030.33 g/mol
• Exact Mass: 1029.67
• IUPAC Name: N-[(2S)-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-hydroxy-7-methyloctanamide
• SMILES: CC(C)CCCC(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/C50H87N13O10/c1-29(2)11-10-14-33(64)28-42(65)56-34(15-20-51)44(67)60-38-19-24-55-43(66)39(25-30(3)4)61-46(69)36(17-22-53)57-45(68)35(16-21-52)59-49(72)40(26-31(5)6)62-50(73)41(27-32-12-8-7-9-13-32)63-47(70)37(18-23-54)58-48(38)71/h7-9,12-13,29-31,33-41,64H,10-11,14-28,51-54H2,1-6H3,(H,55,66)(H,56,65)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,73)(H,63,70)/t33?,34-,35-,36-,37-,38-,39-,40-,41+/m0/s1
• InChIKey: IYBRIHVWJKOWJQ-DKTYSCDBSA-N
• XLogP: -2.31
• TPSA: 386.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.33
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-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-hydroxy-7-methyloctanamide?

The IUPAC name of N-[(2S)-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-hydroxy-7-methyloctanamide (CID 155311116) is N-[(2S)-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-hydroxy-7-methyloctanamide.

What is the SMILES notation for N-[(2S)-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-hydroxy-7-methyloctanamide?

The canonical SMILES for N-[(2S)-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-hydroxy-7-methyloctanamide is CC(C)CCCC(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-[(2S)-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-hydroxy-7-methyloctanamide?

The InChIKey is IYBRIHVWJKOWJQ-DKTYSCDBSA-N. The full InChI is InChI=1S/C50H87N13O10/c1-29(2)11-10-14-33(64)28-42(65)56-34(15-20-51)44(67)60-38-19-24-55-43(66)39(25-30(3)4)61-46(69)36(17-22-53)57-45(68)35(16-21-52)59-49(72)40(26-31(5)6)62-50(73)41(27-32-12-8-7-9-13-32)63-47(70)37(18-23-54)58-48(38)71/h7-9,12-13,29-31,33-41,64H,10-11,14-28,51-54H2,1-6H3,(H,55,66)(H,56,65)(H,57,68)(H,58,71)(H,59,72)(H,60,67)(H,61,69)(H,62,73)(H,63,70)/t33?,34-,35-,36-,37-,38-,39-,40-,41+/m0/s1.

What are the key properties of N-[(2S)-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-hydroxy-7-methyloctanamide?

N-[(2S)-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-hydroxy-7-methyloctanamide has a molecular weight of 1030.33 g/mol, XLogP of -2.31, 23 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-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-hydroxy-7-methyloctanamide is sourced from PubChem (CID 155311116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).