2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid

C55H84N12O16S2 — CID 168730004

About 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid

2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid (PubChem CID 168730004) has the molecular formula C55H84N12O16S2 and a molecular weight of 1233.48 g/mol. Its IUPAC name is 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid
• PubChem CID: 168730004
• Molecular Formula: C55H84N12O16S2
• Molecular Weight: 1233.48 g/mol
• Exact Mass: 1232.56
• IUPAC Name: 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C55H84N12O16S2/c1-6-8-14-36-49(75)62-38(24-44(71)72)51(77)65-45(30(3)7-2)53(79)59-31(4)48(74)66-46(32(5)68)54(80)63-39(47(57)73)28-84-26-33-21-34-23-35(22-33)82-19-11-9-10-12-20-83-58-25-43(70)60-37(16-17-42(56)69)50(76)64-40(29-85-27-34)55(81)67-18-13-15-41(67)52(78)61-36/h21-23,25,30-32,36-41,45-46,68H,6-20,24,26-29H2,1-5H3,(H2,56,69)(H2,57,73)(H,59,79)(H,60,70)(H,61,78)(H,62,75)(H,63,80)(H,64,76)(H,65,77)(H,66,74)(H,71,72)/b58-25+/t30-,31-,32+,36-,37-,38-,39-,40-,41-,45-,46-/m0/s1
• InChIKey: UDWSSULDLDBPNU-BPZCNFLBSA-N
• XLogP: -1.15
• TPSA: 427.64 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.48
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid?

The IUPAC name of 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid (CID 168730004) is 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid.

What is the SMILES notation for 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid?

The canonical SMILES for 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid is CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCC(N)=O)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid?

The InChIKey is UDWSSULDLDBPNU-BPZCNFLBSA-N. The full InChI is InChI=1S/C55H84N12O16S2/c1-6-8-14-36-49(75)62-38(24-44(71)72)51(77)65-45(30(3)7-2)53(79)59-31(4)48(74)66-46(32(5)68)54(80)63-39(47(57)73)28-84-26-33-21-34-23-35(22-33)82-19-11-9-10-12-20-83-58-25-43(70)60-37(16-17-42(56)69)50(76)64-40(29-85-27-34)55(81)67-18-13-15-41(67)52(78)61-36/h21-23,25,30-32,36-41,45-46,68H,6-20,24,26-29H2,1-5H3,(H2,56,69)(H2,57,73)(H,59,79)(H,60,70)(H,61,78)(H,62,75)(H,63,80)(H,64,76)(H,65,77)(H,66,74)(H,71,72)/b58-25+/t30-,31-,32+,36-,37-,38-,39-,40-,41-,45-,46-/m0/s1.

What are the key properties of 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid?

2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid has a molecular weight of 1233.48 g/mol, XLogP of -1.15, 12 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,7S,10S,13S,16S,19S,22S,25R,42E,46S)-46-(3-amino-3-oxopropyl)-16-[(2S)-butan-2-yl]-10-butyl-25-carbamoyl-22-[(1R)-1-hydroxyethyl]-19-methyl-2,8,11,14,17,20,23,44,47-nonaoxo-34,41-dioxa-27,50-dithia-3,9,12,15,18,21,24,42,45,48-decazatetracyclo[29.17.3.129,33.03,7]dopentaconta-29(52),30,32,42-tetraen-13-yl]acetic acid is sourced from PubChem (CID 168730004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).