2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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

C57H88N12O15S3 — CID 168730018

About 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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 168730018) has the molecular formula C57H88N12O15S3 and a molecular weight of 1277.60 g/mol. Its IUPAC name is 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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: 168730018
• Molecular Formula: C57H88N12O15S3
• Molecular Weight: 1277.60 g/mol
• Exact Mass: 1276.57
• IUPAC Name: 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCCCN)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C57H88N12O15S3/c1-5-33(2)47-57(82)69-20-13-16-44(69)54(79)67-48(34(3)70)55(80)64-41(49(59)74)31-86-29-35-24-36-26-37(25-35)83-21-10-6-7-11-22-84-60-28-45(71)61-38(14-8-9-18-58)50(75)65-42(32-87-30-36)56(81)68-19-12-15-43(68)53(78)62-39(17-23-85-4)51(76)63-40(27-46(72)73)52(77)66-47/h24-26,28,33-34,38-44,47-48,70H,5-23,27,29-32,58H2,1-4H3,(H2,59,74)(H,61,71)(H,62,78)(H,63,76)(H,64,80)(H,65,75)(H,66,77)(H,67,79)(H,72,73)/b60-28+/t33-,34+,38-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1
• InChIKey: FKCLBMVDMHISBD-KQJRGJPLSA-N
• XLogP: -0.23
• TPSA: 401.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.60
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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 168730018) is 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(cc(c3)OCCCCCCO/N=C/C(=O)N[C@@H](CCCCN)C(=O)N2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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 FKCLBMVDMHISBD-KQJRGJPLSA-N. The full InChI is InChI=1S/C57H88N12O15S3/c1-5-33(2)47-57(82)69-20-13-16-44(69)54(79)67-48(34(3)70)55(80)64-41(49(59)74)31-86-29-35-24-36-26-37(25-35)83-21-10-6-7-11-22-84-60-28-45(71)61-38(14-8-9-18-58)50(75)65-42(32-87-30-36)56(81)68-19-12-15-43(68)53(78)62-39(17-23-85-4)51(76)63-40(27-46(72)73)52(77)66-47/h24-26,28,33-34,38-44,47-48,70H,5-23,27,29-32,58H2,1-4H3,(H2,59,74)(H,61,71)(H,62,78)(H,63,76)(H,64,80)(H,65,75)(H,66,77)(H,67,79)(H,72,73)/b60-28+/t33-,34+,38-,39-,40-,41-,42-,43-,44-,47-,48-/m0/s1.

What are the key properties of 2-[(1R,7S,10S,13S,16S,22S,25S,28R,45E,49S)-49-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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 1277.60 g/mol, XLogP of -0.23, 13 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-(4-aminobutyl)-16-[(2S)-butan-2-yl]-28-carbamoyl-25-[(1R)-1-hydroxyethyl]-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 168730018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).