3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid

C94H138N18O30S2 — CID 170261836

About 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid

3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid (PubChem CID 170261836) has the molecular formula C94H138N18O30S2 and a molecular weight of 2064.37 g/mol. Its IUPAC name is 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid
• PubChem CID: 170261836
• Molecular Formula: C94H138N18O30S2
• Molecular Weight: 2064.37 g/mol
• Exact Mass: 2062.93
• IUPAC Name: 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid
• SMILES: CC(=O)NC(O)(CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCN)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C94H138N18O30S2/c1-53(2)42-69-82(122)99-49-76(116)102-68(25-26-77(117)118)84(124)106-70(43-54(3)4)87(127)110-79(55(5)6)90(130)107-72(45-61-48-98-66-19-13-11-17-64(61)66)86(126)108-73(89(129)111-80(57(8)113)91(131)132)51-143-144-52-74(109-92(133)94(135,46-78(119)120)112-58(9)114)88(128)100-56(7)81(121)104-71(44-60-47-97-65-18-12-10-16-63(60)65)85(125)103-67(83(123)105-69)20-14-15-29-96-93(134)142-50-59-21-23-62(24-22-59)101-75(115)27-30-136-32-34-138-36-38-140-40-41-141-39-37-139-35-33-137-31-28-95/h10-13,16-19,21-24,47-48,53-57,67-74,79-80,97-98,113,135H,14-15,20,25-46,49-52,95H2,1-9H3,(H,96,134)(H,99,122)(H,100,128)(H,101,115)(H,102,116)(H,103,125)(H,104,121)(H,105,123)(H,106,124)(H,107,130)(H,108,126)(H,109,133)(H,110,127)(H,111,129)(H,112,114)(H,117,118)(H,119,120)(H,131,132)/t56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,94?/m0/s1
• InChIKey: DPLQCWKBSZDCKV-HFKOPWPWSA-N
• XLogP: -0.84
• TPSA: 711.07 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 30
• Rotatable Bonds: 49
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.37
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid?

The IUPAC name of 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid (CID 170261836) is 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid is CC(=O)NC(O)(CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OCc2ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCN)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid?

The InChIKey is DPLQCWKBSZDCKV-HFKOPWPWSA-N. The full InChI is InChI=1S/C94H138N18O30S2/c1-53(2)42-69-82(122)99-49-76(116)102-68(25-26-77(117)118)84(124)106-70(43-54(3)4)87(127)110-79(55(5)6)90(130)107-72(45-61-48-98-66-19-13-11-17-64(61)66)86(126)108-73(89(129)111-80(57(8)113)91(131)132)51-143-144-52-74(109-92(133)94(135,46-78(119)120)112-58(9)114)88(128)100-56(7)81(121)104-71(44-60-47-97-65-18-12-10-16-63(60)65)85(125)103-67(83(123)105-69)20-14-15-29-96-93(134)142-50-59-21-23-62(24-22-59)101-75(115)27-30-136-32-34-138-36-38-140-40-41-141-39-37-139-35-33-137-31-28-95/h10-13,16-19,21-24,47-48,53-57,67-74,79-80,97-98,113,135H,14-15,20,25-46,49-52,95H2,1-9H3,(H,96,134)(H,99,122)(H,100,128)(H,101,115)(H,102,116)(H,103,125)(H,104,121)(H,105,123)(H,106,124)(H,107,130)(H,108,126)(H,109,133)(H,110,127)(H,111,129)(H,112,114)(H,117,118)(H,119,120)(H,131,132)/t56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,79-,80-,94?/m0/s1.

What are the key properties of 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid?

3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 2064.37 g/mol, XLogP of -0.84, 49 rotatable bonds, 23 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]phenyl]methoxycarbonylamino]butyl]-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 170261836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).