(3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid

C67H99N15O22S2 — CID 90747167

About (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid

(3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid (PubChem CID 90747167) has the molecular formula C67H99N15O22S2 and a molecular weight of 1530.75 g/mol. Its IUPAC name is (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
• PubChem CID: 90747167
• Molecular Formula: C67H99N15O22S2
• Molecular Weight: 1530.75 g/mol
• Exact Mass: 1529.65
• IUPAC Name: (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid
• SMILES: Cc1cc(CC(=O)N(CCN)CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)[C@H](N)O)NC(=O)[C@H](C(C)O)N[C@H](O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC2O)c(=O)[nH]c1O
• InChI: InChI=1S/C67H99N15O22S2/c1-32(2)20-42(60(97)72-41(56(69)93)26-53(89)90)73-64(101)48-31-106-105-30-47(77-65(102)49-8-7-18-82(49)67(104)46(21-33(3)4)71-51(87)29-81(19-17-68)52(88)25-38-22-34(5)57(94)80-58(38)95)63(100)76-45(27-54(91)92)62(99)75-44(24-37-11-15-40(85)16-12-37)61(98)74-43(23-36-9-13-39(84)14-10-36)59(96)70-28-50(86)79-55(35(6)83)66(103)78-48/h9-16,22,32-33,35,41-50,55-56,63,76,79,83-86,93,100H,7-8,17-21,23-31,68-69H2,1-6H3,(H,70,96)(H,71,87)(H,72,97)(H,73,101)(H,74,98)(H,75,99)(H,77,102)(H,78,103)(H,89,90)(H,91,92)(H2,80,94,95)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,55-,56+,63?/m0/s1
• InChIKey: PCJWVUDTWLOKTG-PVYQFNFXSA-N
• XLogP: -5.24
• TPSA: 598.59 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.75
LogP ≤ 5	-5.24
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid?

The IUPAC name of (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid (CID 90747167) is (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid.

What is the SMILES notation for (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid?

The canonical SMILES for (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid is Cc1cc(CC(=O)N(CCN)CC(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)[C@H](N)O)NC(=O)[C@H](C(C)O)N[C@H](O)CNC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC2O)c(=O)[nH]c1O.

What is the InChIKey of (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid?

The InChIKey is PCJWVUDTWLOKTG-PVYQFNFXSA-N. The full InChI is InChI=1S/C67H99N15O22S2/c1-32(2)20-42(60(97)72-41(56(69)93)26-53(89)90)73-64(101)48-31-106-105-30-47(77-65(102)49-8-7-18-82(49)67(104)46(21-33(3)4)71-51(87)29-81(19-17-68)52(88)25-38-22-34(5)57(94)80-58(38)95)63(100)76-45(27-54(91)92)62(99)75-44(24-37-11-15-40(85)16-12-37)61(98)74-43(23-36-9-13-39(84)14-10-36)59(96)70-28-50(86)79-55(35(6)83)66(103)78-48/h9-16,22,32-33,35,41-50,55-56,63,76,79,83-86,93,100H,7-8,17-21,23-31,68-69H2,1-6H3,(H,70,96)(H,71,87)(H,72,97)(H,73,101)(H,74,98)(H,75,99)(H,77,102)(H,78,103)(H,89,90)(H,91,92)(H2,80,94,95)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,55-,56+,63?/m0/s1.

What are the key properties of (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid?

(3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid has a molecular weight of 1530.75 g/mol, XLogP of -5.24, 28 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-[[2-[2-aminoethyl-[2-(6-hydroxy-5-methyl-2-oxo-1H-pyridin-3-yl)acetyl]amino]acetyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-19-(carboxymethyl)-9,21-dihydroxy-7-(1-hydroxyethyl)-13,16-bis[(4-hydroxyphenyl)methyl]-6,12,15,18-tetraoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-4-methylpentanoyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 90747167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).