2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid

C54H84N12O15S2 — CID 168730124

About 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid

2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid (PubChem CID 168730124) has the molecular formula C54H84N12O15S2 and a molecular weight of 1205.47 g/mol. Its IUPAC name is 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid
• PubChem CID: 168730124
• Molecular Formula: C54H84N12O15S2
• Molecular Weight: 1205.47 g/mol
• Exact Mass: 1204.56
• IUPAC Name: 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=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](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C54H84N12O15S2/c1-30(2)19-37-49(74)61-38(23-44(69)70)50(75)65-45(31(3)4)54(79)66-16-12-14-42(66)53(78)62-39(25-67)51(76)63-40(46(56)71)28-82-26-33-20-34-22-35(21-33)80-17-10-6-7-11-18-81-57-24-43(68)59-36(13-8-9-15-55)48(73)64-41(29-83-27-34)52(77)58-32(5)47(72)60-37/h20-22,24,30-32,36-42,45,67H,6-19,23,25-29,55H2,1-5H3,(H2,56,71)(H,58,77)(H,59,68)(H,60,72)(H,61,74)(H,62,78)(H,63,76)(H,64,73)(H,65,75)(H,69,70)/b57-24+/t32-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
• InChIKey: HQZYVAXIPZVDDO-WQIQVKLOSA-N
• XLogP: -1.21
• TPSA: 410.57 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.47
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid?

The IUPAC name of 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid (CID 168730124) is 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid.

What is the SMILES notation for 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid?

The canonical SMILES for 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=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](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC1=O.

What is the InChIKey of 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid?

The InChIKey is HQZYVAXIPZVDDO-WQIQVKLOSA-N. The full InChI is InChI=1S/C54H84N12O15S2/c1-30(2)19-37-49(74)61-38(23-44(69)70)50(75)65-45(31(3)4)54(79)66-16-12-14-42(66)53(78)62-39(25-67)51(76)63-40(46(56)71)28-82-26-33-20-34-22-35(21-33)80-17-10-6-7-11-18-81-57-24-43(68)59-36(13-8-9-15-55)48(73)64-41(29-83-27-34)52(77)58-32(5)47(72)60-37/h20-22,24,30-32,36-42,45,67H,6-19,23,25-29,55H2,1-5H3,(H2,56,71)(H,58,77)(H,59,68)(H,60,72)(H,61,74)(H,62,78)(H,63,76)(H,64,73)(H,65,75)(H,69,70)/b57-24+/t32-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1.

What are the key properties of 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid?

2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid has a molecular weight of 1205.47 g/mol, XLogP of -1.21, 11 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R,10S,13S,19S,22S,25S,28S,31R,34S,37E)-34-(4-aminobutyl)-7-carbamoyl-10-(hydroxymethyl)-28-methyl-25-(2-methylpropyl)-9,12,18,21,24,27,30,33,36-nonaoxo-19-propan-2-yl-39,46-dioxa-5,50-dithia-8,11,17,20,23,26,29,32,35,38-decazatetracyclo[29.17.3.13,47.013,17]dopentaconta-1,3(52),37,47-tetraen-22-yl]acetic acid is sourced from PubChem (CID 168730124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).