(4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide

C80H125N29O17S2 — CID 22835570

About (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide

(4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide (PubChem CID 22835570) has the molecular formula C80H125N29O17S2 and a molecular weight of 1829.20 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide
• PubChem CID: 22835570
• Molecular Formula: C80H125N29O17S2
• Molecular Weight: 1829.20 g/mol
• Exact Mass: 1827.92
• IUPAC Name: (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C80H125N29O17S2/c1-8-41(6)64-77(126)102-51(23-15-29-92-79(87)88)68(117)100-53(25-26-59(82)111)70(119)106-57(65(84)114)37-127-128-38-58(97-42(7)110)74(123)99-50(22-14-28-91-78(85)86)69(118)104-54(31-43-34-94-47-19-11-9-17-45(43)47)72(121)108-62(39(2)3)75(124)101-52(24-16-30-93-80(89)90)71(120)107-63(40(4)5)76(125)105-56(33-60(83)112)66(115)96-36-61(113)98-49(21-13-27-81)67(116)103-55(73(122)109-64)32-44-35-95-48-20-12-10-18-46(44)48/h9-12,17-20,34-35,39-41,49-58,62-64,94-95H,8,13-16,21-33,36-38,81H2,1-7H3,(H2,82,111)(H2,83,112)(H2,84,114)(H,96,115)(H,97,110)(H,98,113)(H,99,123)(H,100,117)(H,101,124)(H,102,126)(H,103,116)(H,104,118)(H,105,125)(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t41-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,62-,63-,64+/m0/s1
• InChIKey: AWSXMYRSFUGMAY-SZBAXLKDSA-N
• XLogP: -6.22
• TPSA: 779.97 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.20
LogP ≤ 5	-6.22
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide?

The IUPAC name of (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide (CID 22835570) is (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide?

The InChIKey is AWSXMYRSFUGMAY-SZBAXLKDSA-N. The full InChI is InChI=1S/C80H125N29O17S2/c1-8-41(6)64-77(126)102-51(23-15-29-92-79(87)88)68(117)100-53(25-26-59(82)111)70(119)106-57(65(84)114)37-127-128-38-58(97-42(7)110)74(123)99-50(22-14-28-91-78(85)86)69(118)104-54(31-43-34-94-47-19-11-9-17-45(43)47)72(121)108-62(39(2)3)75(124)101-52(24-16-30-93-80(89)90)71(120)107-63(40(4)5)76(125)105-56(33-60(83)112)66(115)96-36-61(113)98-49(21-13-27-81)67(116)103-55(73(122)109-64)32-44-35-95-48-20-12-10-18-46(44)48/h9-12,17-20,34-35,39-41,49-58,62-64,94-95H,8,13-16,21-33,36-38,81H2,1-7H3,(H2,82,111)(H2,83,112)(H2,84,114)(H,96,115)(H,97,110)(H,98,113)(H,99,123)(H,100,117)(H,101,124)(H,102,126)(H,103,116)(H,104,118)(H,105,125)(H,106,119)(H,107,120)(H,108,121)(H,109,122)(H4,85,86,91)(H4,87,88,92)(H4,89,90,93)/t41-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,62-,63-,64+/m0/s1.

What are the key properties of (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide?

(4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide has a molecular weight of 1829.20 g/mol, XLogP of -6.22, 30 rotatable bonds, 29 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19S,25S,28S,31S,34S,37S,40S,43R)-43-acetamido-25-(2-amino-2-oxoethyl)-7-(3-amino-3-oxopropyl)-19-(3-aminopropyl)-13-[(2S)-butan-2-yl]-10,31,40-tris(3-carbamimidamidopropyl)-16,37-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-28,34-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecazacyclotetratetracontane-4-carboxamide is sourced from PubChem (CID 22835570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).