2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate

C55H78Cl12N14O19 — CID 25053491

About 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate

2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate (PubChem CID 25053491) has the molecular formula C55H78Cl12N14O19 and a molecular weight of 1664.74 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate
• PubChem CID: 25053491
• Molecular Formula: C55H78Cl12N14O19
• Molecular Weight: 1664.74 g/mol
• Exact Mass: 1658.18
• IUPAC Name: 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC1=O
• InChI: InChI=1S/C55H78Cl12N14O19/c1-26(2)20-35-44(89)77-31(11-16-70-48(93)97-22-52(56,57)58)40(85)76-34(14-19-73-51(96)100-25-55(65,66)67)43(88)81-38(28(4)83)47(92)69-15-10-30(74-41(86)33(78-46(91)37(68)27(3)82)13-18-72-50(95)99-24-54(62,63)64)39(84)75-32(12-17-71-49(94)98-23-53(59,60)61)42(87)80-36(45(90)79-35)21-29-8-6-5-7-9-29/h5-9,26-28,30-38,82-83H,10-25,68H2,1-4H3,(H,69,92)(H,70,93)(H,71,94)(H,72,95)(H,73,96)(H,74,86)(H,75,84)(H,76,85)(H,77,89)(H,78,91)(H,79,90)(H,80,87)(H,81,88)/t27-,28-,30+,31+,32+,33+,34+,35+,36-,37+,38+/m1/s1
• InChIKey: WNHDUWIVSWXARY-XXNHZWRVSA-N
• XLogP: 1.71
• TPSA: 481.70 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.74
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate?

The IUPAC name of 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate (CID 25053491) is 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate.

What is the SMILES notation for 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate?

The canonical SMILES for 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@@H](NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@@H](N)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC(=O)[C@H](CCNC(=O)OCC(Cl)(Cl)Cl)NC1=O.

What is the InChIKey of 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate?

The InChIKey is WNHDUWIVSWXARY-XXNHZWRVSA-N. The full InChI is InChI=1S/C55H78Cl12N14O19/c1-26(2)20-35-44(89)77-31(11-16-70-48(93)97-22-52(56,57)58)40(85)76-34(14-19-73-51(96)100-25-55(65,66)67)43(88)81-38(28(4)83)47(92)69-15-10-30(74-41(86)33(78-46(91)37(68)27(3)82)13-18-72-50(95)99-24-54(62,63)64)39(84)75-32(12-17-71-49(94)98-23-53(59,60)61)42(87)80-36(45(90)79-35)21-29-8-6-5-7-9-29/h5-9,26-28,30-38,82-83H,10-25,68H2,1-4H3,(H,69,92)(H,70,93)(H,71,94)(H,72,95)(H,73,96)(H,74,86)(H,75,84)(H,76,85)(H,77,89)(H,78,91)(H,79,90)(H,80,87)(H,81,88)/t27-,28-,30+,31+,32+,33+,34+,35+,36-,37+,38+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate?

2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate has a molecular weight of 1664.74 g/mol, XLogP of 1.71, 26 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl N-[(3S)-3-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-[[(3S,6S,9S,12S,15R,18S,21S)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6,9,18-tris[2-(2,2,2-trichloroethoxycarbonylamino)ethyl]-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 25053491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).