(3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid

C91H133N17O28S2 — CID 170260725

About (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid (PubChem CID 170260725) has the molecular formula C91H133N17O28S2 and a molecular weight of 1977.29 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid
• PubChem CID: 170260725
• Molecular Formula: C91H133N17O28S2
• Molecular Weight: 1977.29 g/mol
• Exact Mass: 1975.89
• IUPAC Name: (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](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](CCNCc2ccc(OC(=O)CCOCCOCCOCCOCCOCCOCCN)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C91H133N17O28S2/c1-51(2)40-67-81(118)96-48-74(111)99-65(22-23-75(112)113)82(119)103-68(41-52(3)4)87(124)107-78(53(5)6)90(127)104-70(43-59-47-95-64-17-13-11-15-62(59)64)85(122)106-73(89(126)108-79(55(8)109)91(128)129)50-138-137-49-72(105-86(123)71(44-76(114)115)98-56(9)110)88(125)97-54(7)80(117)101-69(42-58-46-94-63-16-12-10-14-61(58)63)84(121)100-66(83(120)102-67)24-27-93-45-57-18-20-60(21-19-57)136-77(116)25-28-130-30-32-132-34-36-134-38-39-135-37-35-133-33-31-131-29-26-92/h10-21,46-47,51-55,65-73,78-79,93-95,109H,22-45,48-50,92H2,1-9H3,(H,96,118)(H,97,125)(H,98,110)(H,99,111)(H,100,121)(H,101,117)(H,102,120)(H,103,119)(H,104,127)(H,105,123)(H,106,122)(H,107,124)(H,108,126)(H,112,113)(H,114,115)(H,128,129)/t54-,55+,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-/m0/s1
• InChIKey: GTSPAVAQNOIKIC-XWMOXPBESA-N
• XLogP: -1.11
• TPSA: 661.74 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 47
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1977.29
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid (CID 170260725) is (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid is CC(=O)N[C@@H](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](CCNCc2ccc(OC(=O)CCOCCOCCOCCOCCOCCOCCN)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid?

The InChIKey is GTSPAVAQNOIKIC-XWMOXPBESA-N. The full InChI is InChI=1S/C91H133N17O28S2/c1-51(2)40-67-81(118)96-48-74(111)99-65(22-23-75(112)113)82(119)103-68(41-52(3)4)87(124)107-78(53(5)6)90(127)104-70(43-59-47-95-64-17-13-11-15-62(59)64)85(122)106-73(89(126)108-79(55(8)109)91(128)129)50-138-137-49-72(105-86(123)71(44-76(114)115)98-56(9)110)88(125)97-54(7)80(117)101-69(42-58-46-94-63-16-12-10-14-61(58)63)84(121)100-66(83(120)102-67)24-27-93-45-57-18-20-60(21-19-57)136-77(116)25-28-130-30-32-132-34-36-134-38-39-135-37-35-133-33-31-131-29-26-92/h10-21,46-47,51-55,65-73,78-79,93-95,109H,22-45,48-50,92H2,1-9H3,(H,96,118)(H,97,125)(H,98,110)(H,99,111)(H,100,121)(H,101,117)(H,102,120)(H,103,119)(H,104,127)(H,105,123)(H,106,122)(H,107,124)(H,108,126)(H,112,113)(H,114,115)(H,128,129)/t54-,55+,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid?

(3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid has a molecular weight of 1977.29 g/mol, XLogP of -1.11, 47 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]methylamino]ethyl]-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]-4-oxobutanoic acid is sourced from PubChem (CID 170260725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).