(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C66H103N17O17S — CID 170454966

About (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 170454966) has the molecular formula C66H103N17O17S and a molecular weight of 1438.72 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 170454966
• Molecular Formula: C66H103N17O17S
• Molecular Weight: 1438.72 g/mol
• Exact Mass: 1437.74
• IUPAC Name: (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@@H](N)[C@@H](C)C(C)O)=N1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O
• InChI: InChI=1S/C66H103N17O17S/c1-9-34(5)53(83-58(93)42(21-22-50(86)87)74-59(94)43(25-33(3)4)76-63(98)48-31-101-66(81-48)52(69)36(7)37(8)84)64(99)75-40-19-14-15-24-71-55(90)46(28-49(68)85)78-62(97)47(29-51(88)89)79-61(96)45(27-39-30-70-32-72-39)77-60(95)44(26-38-17-12-11-13-18-38)80-65(100)54(35(6)10-2)82-57(92)41(20-16-23-67)73-56(40)91/h11-13,17-18,30,32-37,40-48,52-54,84H,9-10,14-16,19-29,31,67,69H2,1-8H3,(H2,68,85)(H,70,72)(H,71,90)(H,73,91)(H,74,94)(H,75,99)(H,76,98)(H,77,95)(H,78,97)(H,79,96)(H,80,100)(H,82,92)(H,83,93)(H,86,87)(H,88,89)/t34-,35-,36-,37?,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1
• InChIKey: KDTAXTAXBCREEB-CTHGILSHSA-N
• XLogP: -2.71
• TPSA: 551.10 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 31
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.72
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 170454966) is (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CSC([C@@H](N)[C@@H](C)C(C)O)=N1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC1=O.

What is the InChIKey of (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is KDTAXTAXBCREEB-CTHGILSHSA-N. The full InChI is InChI=1S/C66H103N17O17S/c1-9-34(5)53(83-58(93)42(21-22-50(86)87)74-59(94)43(25-33(3)4)76-63(98)48-31-101-66(81-48)52(69)36(7)37(8)84)64(99)75-40-19-14-15-24-71-55(90)46(28-49(68)85)78-62(97)47(29-51(88)89)79-61(96)45(27-39-30-70-32-72-39)77-60(95)44(26-38-17-12-11-13-18-38)80-65(100)54(35(6)10-2)82-57(92)41(20-16-23-67)73-56(40)91/h11-13,17-18,30,32-37,40-48,52-54,84H,9-10,14-16,19-29,31,67,69H2,1-8H3,(H2,68,85)(H,70,72)(H,71,90)(H,73,91)(H,74,94)(H,75,99)(H,76,98)(H,77,95)(H,78,97)(H,79,96)(H,80,100)(H,82,92)(H,83,93)(H,86,87)(H,88,89)/t34-,35-,36-,37?,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1438.72 g/mol, XLogP of -2.71, 31 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2R)-1-amino-3-hydroxy-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170454966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).