6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C72H111N17O22S — CID 170455610

About 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 170455610) has the molecular formula C72H111N17O22S and a molecular weight of 1598.84 g/mol. Its IUPAC name is 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 170455610
• Molecular Formula: C72H111N17O22S
• Molecular Weight: 1598.84 g/mol
• Exact Mass: 1597.78
• IUPAC Name: 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)NC3OC(C(=O)O)C(O)C(O)C3O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1
• InChI: InChI=1S/C72H111N17O22S/c1-9-35(6)52(74)71-86-48(32-112-71)67(106)81-43(26-34(4)5)63(102)79-42(22-23-50(91)92)62(101)89-53(36(7)10-2)68(107)80-40-20-15-16-25-76-59(98)46(29-49(90)87-70-57(97)55(95)56(96)58(111-70)72(109)110)83-66(105)47(30-51(93)94)84-65(104)45(28-39-31-75-33-77-39)82-64(103)44(27-38-18-13-12-14-19-38)85-69(108)54(37(8)11-3)88-61(100)41(21-17-24-73)78-60(40)99/h12-14,18-19,31,33-37,40-48,52-58,70,95-97H,9-11,15-17,20-30,32,73-74H2,1-8H3,(H,75,77)(H,76,98)(H,78,99)(H,79,102)(H,80,107)(H,81,106)(H,82,103)(H,83,105)(H,84,104)(H,85,108)(H,87,90)(H,88,100)(H,89,101)(H,91,92)(H,93,94)(H,109,110)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-,55?,56?,57?,58?,70?/m0/s1
• InChIKey: QVNAAOPUMZLFLB-VFFCNRMKSA-N
• XLogP: -4.15
• TPSA: 624.10 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.84
LogP ≤ 5	-4.15
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 170455610) is 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC[C@H](C)[C@H](N)C1=N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)NC3OC(C(=O)O)C(O)C(O)C3O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC)CS1.

What is the InChIKey of 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QVNAAOPUMZLFLB-VFFCNRMKSA-N. The full InChI is InChI=1S/C72H111N17O22S/c1-9-35(6)52(74)71-86-48(32-112-71)67(106)81-43(26-34(4)5)63(102)79-42(22-23-50(91)92)62(101)89-53(36(7)10-2)68(107)80-40-20-15-16-25-76-59(98)46(29-49(90)87-70-57(97)55(95)56(96)58(111-70)72(109)110)83-66(105)47(30-51(93)94)84-65(104)45(28-39-31-75-33-77-39)82-64(103)44(27-38-18-13-12-14-19-38)85-69(108)54(37(8)11-3)88-61(100)41(21-17-24-73)78-60(40)99/h12-14,18-19,31,33-37,40-48,52-58,70,95-97H,9-11,15-17,20-30,32,73-74H2,1-8H3,(H,75,77)(H,76,98)(H,78,99)(H,79,102)(H,80,107)(H,81,106)(H,82,103)(H,83,105)(H,84,104)(H,85,108)(H,87,90)(H,88,100)(H,89,101)(H,91,92)(H,93,94)(H,109,110)/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-,55?,56?,57?,58?,70?/m0/s1.

What are the key properties of 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1598.84 g/mol, XLogP of -4.15, 33 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(3S,6R,9S,12R,15S,18R,21S)-21-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-amino-2-methylbutyl]-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-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-3-yl]acetyl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 170455610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).