2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid

C53H78N12O16S3 — CID 168729951

About 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid

2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid (PubChem CID 168729951) has the molecular formula C53H78N12O16S3 and a molecular weight of 1235.48 g/mol. Its IUPAC name is 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid
• PubChem CID: 168729951
• Molecular Formula: C53H78N12O16S3
• Molecular Weight: 1235.48 g/mol
• Exact Mass: 1234.48
• IUPAC Name: 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid
• SMILES: CSCC[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]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C53H78N12O16S3/c1-29-52(78)64-15-8-11-40(64)50(76)63-44(30(2)66)51(77)61-37(45(55)71)27-83-25-31-20-32-22-33(21-31)80-17-6-4-5-7-18-81-56-24-42(68)58-34(12-13-41(54)67)46(72)62-38(28-84-26-32)53(79)65-16-9-10-39(65)49(75)59-35(14-19-82-3)47(73)60-36(23-43(69)70)48(74)57-29/h20-22,24,29-30,34-40,44,66H,4-19,23,25-28H2,1-3H3,(H2,54,67)(H2,55,71)(H,57,74)(H,58,68)(H,59,75)(H,60,73)(H,61,77)(H,62,72)(H,63,76)(H,69,70)/b56-24+/t29-,30+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
• InChIKey: CILUFLYGBNDVPR-CDTSCQSISA-N
• XLogP: -2.12
• TPSA: 418.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.48
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid?

The IUPAC name of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid (CID 168729951) is 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid.

What is the SMILES notation for 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid?

The canonical SMILES for 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid is CSCC[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]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid?

The InChIKey is CILUFLYGBNDVPR-CDTSCQSISA-N. The full InChI is InChI=1S/C53H78N12O16S3/c1-29-52(78)64-15-8-11-40(64)50(76)63-44(30(2)66)51(77)61-37(45(55)71)27-83-25-31-20-32-22-33(21-31)80-17-6-4-5-7-18-81-56-24-42(68)58-34(12-13-41(54)67)46(72)62-38(28-84-26-32)53(79)65-16-9-10-39(65)49(75)59-35(14-19-82-3)47(73)60-36(23-43(69)70)48(74)57-29/h20-22,24,29-30,34-40,44,66H,4-19,23,25-28H2,1-3H3,(H2,54,67)(H2,55,71)(H,57,74)(H,58,68)(H,59,75)(H,60,73)(H,61,77)(H,62,72)(H,63,76)(H,69,70)/b56-24+/t29-,30+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1.

What are the key properties of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid?

2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid has a molecular weight of 1235.48 g/mol, XLogP of -2.12, 10 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(3-amino-3-oxopropyl)-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-16-methyl-10-(2-methylsulfanylethyl)-2,8,11,14,17,23,26,47,50-nonaoxo-37,44-dioxa-30,53-dithia-3,9,12,15,18,24,27,45,48,51-decazapentacyclo[32.17.3.132,36.03,7.018,22]pentapentaconta-32(55),33,35,45-tetraen-13-yl]acetic acid is sourced from PubChem (CID 168729951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).