(3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-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

C55H84N12O18S2 — CID 58877451

About (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-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-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 58877451) has the molecular formula C55H84N12O18S2 and a molecular weight of 1265.48 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-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-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: 58877451
• Molecular Formula: C55H84N12O18S2
• Molecular Weight: 1265.48 g/mol
• Exact Mass: 1264.55
• IUPAC Name: (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-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: CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)C(O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC[C@@H](O)N[C@@H](C(C)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)[C@H](N)O
• InChI: InChI=1S/C55H84N12O18S2/c1-26(2)17-33(56)55(85)67-16-6-7-41(67)53(83)64-39-24-86-87-25-40(52(82)60-35(18-27(3)4)48(78)59-34(46(57)76)21-43(72)73)65-54(84)45(28(5)68)66-42(71)23-58-47(77)36(19-29-8-12-31(69)13-9-29)61-49(79)37(20-30-10-14-32(70)15-11-30)62-50(80)38(22-44(74)75)63-51(39)81/h8-15,26-28,33-42,45-46,51,63,66,68-71,76,81H,6-7,16-25,56-57H2,1-5H3,(H,58,77)(H,59,78)(H,60,82)(H,61,79)(H,62,80)(H,64,83)(H,65,84)(H,72,73)(H,74,75)/t28?,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,45-,46+,51?/m0/s1
• InChIKey: LHDWWGILUMSEEY-HRFAMWTBSA-N
• XLogP: -4.13
• TPSA: 496.09 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.48
LogP ≤ 5	-4.13
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	22

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-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-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 58877451) is (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-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-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-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 CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(C)C)C(O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC[C@@H](O)N[C@@H](C(C)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)[C@H](N)O.

What is the InChIKey of (3S,4R)-4-amino-3-[[(2S)-2-[[(4R,7S,9R,13S,16S,19S,22R)-22-[[(2S)-1-[(2S)-2-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 LHDWWGILUMSEEY-HRFAMWTBSA-N. The full InChI is InChI=1S/C55H84N12O18S2/c1-26(2)17-33(56)55(85)67-16-6-7-41(67)53(83)64-39-24-86-87-25-40(52(82)60-35(18-27(3)4)48(78)59-34(46(57)76)21-43(72)73)65-54(84)45(28(5)68)66-42(71)23-58-47(77)36(19-29-8-12-31(69)13-9-29)61-49(79)37(20-30-10-14-32(70)15-11-30)62-50(80)38(22-44(74)75)63-51(39)81/h8-15,26-28,33-42,45-46,51,63,66,68-71,76,81H,6-7,16-25,56-57H2,1-5H3,(H,58,77)(H,59,78)(H,60,82)(H,61,79)(H,62,80)(H,64,83)(H,65,84)(H,72,73)(H,74,75)/t28?,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,45-,46+,51?/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-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-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 1265.48 g/mol, XLogP of -4.13, 21 rotatable bonds, 19 hydrogen bond donors, and 22 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-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 58877451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).