(4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid

C57H59N9O13S — CID 169276733

About (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid

(4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid (PubChem CID 169276733) has the molecular formula C57H59N9O13S and a molecular weight of 1110.22 g/mol. Its IUPAC name is (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
• PubChem CID: 169276733
• Molecular Formula: C57H59N9O13S
• Molecular Weight: 1110.22 g/mol
• Exact Mass: 1109.40
• IUPAC Name: (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cnc(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)Cc6ccc(-c7nncnn7)cc6)cc5)s4)cc3)O[C@]12C(=O)CO
• InChI: InChI=1S/C57H59N9O13S/c1-55-20-19-38(68)23-36(55)13-16-40-41-24-45-57(44(70)28-67,56(41,2)25-43(69)49(40)55)79-52(78-45)35-11-5-31(6-12-35)21-39-26-59-53(80-39)64-54(76)77-29-33-7-14-37(15-8-33)62-51(75)42(17-18-48(73)74)63-47(72)27-58-46(71)22-32-3-9-34(10-4-32)50-65-60-30-61-66-50/h3-12,14-15,19-20,23,26,30,40-43,45,49,52,67,69H,13,16-18,21-22,24-25,27-29H2,1-2H3,(H,58,71)(H,62,75)(H,63,72)(H,73,74)(H,59,64,76)/t40-,41-,42-,43-,45+,49+,52+,55-,56-,57+/m0/s1
• InChIKey: PFLHHMHCSWGCKL-ASYDSLMISA-N
• XLogP: 4.98
• TPSA: 320.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.22
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

The IUPAC name of (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid (CID 169276733) is (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid.

What is the SMILES notation for (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

The canonical SMILES for (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4cnc(NC(=O)OCc5ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)Cc6ccc(-c7nncnn7)cc6)cc5)s4)cc3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

The InChIKey is PFLHHMHCSWGCKL-ASYDSLMISA-N. The full InChI is InChI=1S/C57H59N9O13S/c1-55-20-19-38(68)23-36(55)13-16-40-41-24-45-57(44(70)28-67,56(41,2)25-43(69)49(40)55)79-52(78-45)35-11-5-31(6-12-35)21-39-26-59-53(80-39)64-54(76)77-29-33-7-14-37(15-8-33)62-51(75)42(17-18-48(73)74)63-47(72)27-58-46(71)22-32-3-9-34(10-4-32)50-65-60-30-61-66-50/h3-12,14-15,19-20,23,26,30,40-43,45,49,52,67,69H,13,16-18,21-22,24-25,27-29H2,1-2H3,(H,58,71)(H,62,75)(H,63,72)(H,73,74)(H,59,64,76)/t40-,41-,42-,43-,45+,49+,52+,55-,56-,57+/m0/s1.

What are the key properties of (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid?

(4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid has a molecular weight of 1110.22 g/mol, XLogP of 4.98, 19 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-[[5-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]-1,3-thiazol-2-yl]carbamoyloxymethyl]anilino]-5-oxo-4-[[2-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 169276733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).