[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate

C58H79N13O21S2 — CID 71718475

About [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate

[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 71718475) has the molecular formula C58H79N13O21S2 and a molecular weight of 1358.47 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 71718475
• Molecular Formula: C58H79N13O21S2
• Molecular Weight: 1358.47 g/mol
• Exact Mass: 1357.50
• IUPAC Name: [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](OC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C58H79N13O21S2/c1-29(72)87-27-43-47(89-30(2)73)48(90-31(3)74)49(91-32(4)75)57(92-43)88-26-40-54(84)68-39(24-44(59)77)53(83)70-41(56(86)71-20-9-13-42(71)55(85)66-36(12-8-19-63-58(61)62)50(80)64-25-45(60)78)28-94-93-21-18-46(79)65-37(23-34-14-16-35(76)17-15-34)51(81)67-38(52(82)69-40)22-33-10-6-5-7-11-33/h5-7,10-11,14-17,36-43,47-49,57,76H,8-9,12-13,18-28H2,1-4H3,(H2,59,77)(H2,60,78)(H,64,80)(H,65,79)(H,66,85)(H,67,81)(H,68,84)(H,69,82)(H,70,83)(H4,61,62,63)/t36-,37-,38-,39-,40-,41-,42-,43-,47-,48-,49-,57+/m0/s1
• InChIKey: ZFYHFOYBYRJYKA-OHAZZDQPSA-N
• XLogP: -4.51
• TPSA: 518.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.47
LogP ≤ 5	-4.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate (CID 71718475) is [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@@H](OC[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is ZFYHFOYBYRJYKA-OHAZZDQPSA-N. The full InChI is InChI=1S/C58H79N13O21S2/c1-29(72)87-27-43-47(89-30(2)73)48(90-31(3)74)49(91-32(4)75)57(92-43)88-26-40-54(84)68-39(24-44(59)77)53(83)70-41(56(86)71-20-9-13-42(71)55(85)66-36(12-8-19-63-58(61)62)50(80)64-25-45(60)78)28-94-93-21-18-46(79)65-37(23-34-14-16-35(76)17-15-34)51(81)67-38(52(82)69-40)22-33-10-6-5-7-11-33/h5-7,10-11,14-17,36-43,47-49,57,76H,8-9,12-13,18-28H2,1-4H3,(H2,59,77)(H2,60,78)(H,64,80)(H,65,79)(H,66,85)(H,67,81)(H,68,84)(H,69,82)(H,70,83)(H4,61,62,63)/t36-,37-,38-,39-,40-,41-,42-,43-,47-,48-,49-,57+/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate?

[(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 1358.47 g/mol, XLogP of -4.51, 24 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-4-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-10-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71718475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).