(3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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

C95H140FN19O29S2 — CID 177093077

About (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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 177093077) has the molecular formula C95H140FN19O29S2 and a molecular weight of 2095.40 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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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: 177093077
• Molecular Formula: C95H140FN19O29S2
• Molecular Weight: 2095.40 g/mol
• Exact Mass: 2093.95
• IUPAC Name: (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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](CC(=O)NCc2ccc(OC(=O)CCOCCOCCN(CCOCCOCCN)CCOCCOCCN)c(F)c2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C95H140FN19O29S2/c1-53(2)40-68-85(126)102-50-78(119)105-67(19-21-79(120)121)86(127)108-69(41-54(3)4)91(132)113-82(55(5)6)94(135)110-71(44-61-49-100-66-17-13-11-15-63(61)66)88(129)112-75(93(134)114-83(57(8)116)95(136)137)52-146-145-51-74(111-90(131)73(46-80(122)123)104-58(9)117)92(133)103-56(7)84(125)106-70(43-60-48-99-65-16-12-10-14-62(60)65)87(128)109-72(89(130)107-68)45-77(118)101-47-59-18-20-76(64(96)42-59)144-81(124)22-28-138-34-37-141-31-25-115(26-32-142-38-35-139-29-23-97)27-33-143-39-36-140-30-24-98/h10-18,20,42,48-49,53-57,67-75,82-83,99-100,116H,19,21-41,43-47,50-52,97-98H2,1-9H3,(H,101,118)(H,102,126)(H,103,133)(H,104,117)(H,105,119)(H,106,125)(H,107,130)(H,108,127)(H,109,128)(H,110,135)(H,111,131)(H,112,129)(H,113,132)(H,114,134)(H,120,121)(H,122,123)(H,136,137)/t56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/m0/s1
• InChIKey: WROLHNDLJXMWAA-FFGRQSJESA-N
• XLogP: -2.18
• TPSA: 708.07 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 31
• Rotatable Bonds: 51
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.40
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	31

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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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 177093077) is (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-25-[2-[[4-[3-[2-[2-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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](CC(=O)NCc2ccc(OC(=O)CCOCCOCCN(CCOCCOCCN)CCOCCOCCN)c(F)c2)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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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 WROLHNDLJXMWAA-FFGRQSJESA-N. The full InChI is InChI=1S/C95H140FN19O29S2/c1-53(2)40-68-85(126)102-50-78(119)105-67(19-21-79(120)121)86(127)108-69(41-54(3)4)91(132)113-82(55(5)6)94(135)110-71(44-61-49-100-66-17-13-11-15-63(61)66)88(129)112-75(93(134)114-83(57(8)116)95(136)137)52-146-145-51-74(111-90(131)73(46-80(122)123)104-58(9)117)92(133)103-56(7)84(125)106-70(43-60-48-99-65-16-12-10-14-62(60)65)87(128)109-72(89(130)107-68)45-77(118)101-47-59-18-20-76(64(96)42-59)144-81(124)22-28-138-34-37-141-31-25-115(26-32-142-38-35-139-29-23-97)27-33-143-39-36-140-30-24-98/h10-18,20,42,48-49,53-57,67-75,82-83,99-100,116H,19,21-41,43-47,50-52,97-98H2,1-9H3,(H,101,118)(H,102,126)(H,103,133)(H,104,117)(H,105,119)(H,106,125)(H,107,130)(H,108,127)(H,109,128)(H,110,135)(H,111,131)(H,112,129)(H,113,132)(H,114,134)(H,120,121)(H,122,123)(H,136,137)/t56-,57+,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-,83-/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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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 2095.40 g/mol, XLogP of -2.18, 51 rotatable bonds, 22 hydrogen bond donors, and 31 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-[bis[2-[2-(2-aminoethoxy)ethoxy]ethyl]amino]ethoxy]ethoxy]propanoyloxy]-3-fluorophenyl]methylamino]-2-oxoethyl]-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 177093077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).