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

C43H73N13O14S — CID 145392938

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

(2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide (PubChem CID 145392938) has the molecular formula C43H73N13O14S and a molecular weight of 1028.20 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide
• PubChem CID: 145392938
• Molecular Formula: C43H73N13O14S
• Molecular Weight: 1028.20 g/mol
• Exact Mass: 1027.51
• IUPAC Name: (2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide
• SMILES: CC(C)C[C@@H]1NC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](NS(C)(=O)=O)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C43H73N13O14S/c1-22(2)19-30-39(64)50-26(11-15-44)35(60)49-28(13-17-46)38(63)55-33(23(3)58)42(67)47-18-14-29(51-41(66)32(21-57)54-43(68)34(24(4)59)56-71(5,69)70)37(62)48-27(12-16-45)36(61)53-31(40(65)52-30)20-25-9-7-6-8-10-25/h6-10,22-24,26-34,56-59H,11-21,44-46H2,1-5H3,(H,47,67)(H,48,62)(H,49,60)(H,50,64)(H,51,66)(H,52,65)(H,53,61)(H,54,68)(H,55,63)/t23-,24-,26+,27+,28+,29+,30+,31?,32-,33+,34+/m1/s1
• InChIKey: BQBCYWVGHBGVMH-RAVITLIKSA-N
• XLogP: -7.61
• TPSA: 446.82 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.20
LogP ≤ 5	-7.61
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide (CID 145392938) is (2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide.

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

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

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

The InChIKey is BQBCYWVGHBGVMH-RAVITLIKSA-N. The full InChI is InChI=1S/C43H73N13O14S/c1-22(2)19-30-39(64)50-26(11-15-44)35(60)49-28(13-17-46)38(63)55-33(23(3)58)42(67)47-18-14-29(51-41(66)32(21-57)54-43(68)34(24(4)59)56-71(5,69)70)37(62)48-27(12-16-45)36(61)53-31(40(65)52-30)20-25-9-7-6-8-10-25/h6-10,22-24,26-34,56-59H,11-21,44-46H2,1-5H3,(H,47,67)(H,48,62)(H,49,60)(H,50,64)(H,51,66)(H,52,65)(H,53,61)(H,54,68)(H,55,63)/t23-,24-,26+,27+,28+,29+,30+,31?,32-,33+,34+/m1/s1.

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

(2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide has a molecular weight of 1028.20 g/mol, XLogP of -7.61, 19 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-N-[(2R)-3-hydroxy-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-2-(methanesulfonamido)butanamide is sourced from PubChem (CID 145392938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).