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

C49H85N15O12 — CID 139469332

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

(2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide (PubChem CID 139469332) has the molecular formula C49H85N15O12 and a molecular weight of 1076.31 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide
• PubChem CID: 139469332
• Molecular Formula: C49H85N15O12
• Molecular Weight: 1076.31 g/mol
• Exact Mass: 1075.65
• IUPAC Name: (2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)CCCN(C)C)C(C)O)CCNC(=O)C(C(C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C49H85N15O12/c1-27(2)25-36-46(73)57-31(14-19-50)41(68)56-34(17-22-53)45(72)63-39(28(3)65)48(75)54-23-18-35(44(71)55-32(15-20-51)43(70)61-37(47(74)60-36)26-30-11-8-7-9-12-30)58-42(69)33(16-21-52)59-49(76)40(29(4)66)62-38(67)13-10-24-64(5)6/h7-9,11-12,27-29,31-37,39-40,65-66H,10,13-26,50-53H2,1-6H3,(H,54,75)(H,55,71)(H,56,68)(H,57,73)(H,58,69)(H,59,76)(H,60,74)(H,61,70)(H,62,67)(H,63,72)/t28?,29?,31-,32-,33-,34-,35-,36-,37+,39?,40-/m0/s1
• InChIKey: VBSLHWHBDVFSKJ-NSVRUDBFSA-N
• XLogP: -6.34
• TPSA: 438.78 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.31
LogP ≤ 5	-6.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide (CID 139469332) is (2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide.

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

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

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

The InChIKey is VBSLHWHBDVFSKJ-NSVRUDBFSA-N. The full InChI is InChI=1S/C49H85N15O12/c1-27(2)25-36-46(73)57-31(14-19-50)41(68)56-34(17-22-53)45(72)63-39(28(3)65)48(75)54-23-18-35(44(71)55-32(15-20-51)43(70)61-37(47(74)60-36)26-30-11-8-7-9-12-30)58-42(69)33(16-21-52)59-49(76)40(29(4)66)62-38(67)13-10-24-64(5)6/h7-9,11-12,27-29,31-37,39-40,65-66H,10,13-26,50-53H2,1-6H3,(H,54,75)(H,55,71)(H,56,68)(H,57,73)(H,58,69)(H,59,76)(H,60,74)(H,61,70)(H,62,67)(H,63,72)/t28?,29?,31-,32-,33-,34-,35-,36-,37+,39?,40-/m0/s1.

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

(2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide has a molecular weight of 1076.31 g/mol, XLogP of -6.34, 23 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-amino-1-oxo-1-[[(6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]-2-[4-(dimethylamino)butanoylamino]-3-hydroxybutanamide is sourced from PubChem (CID 139469332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).