3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C109H168N24O29S2 — CID 160960844

About 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 160960844) has the molecular formula C109H168N24O29S2 and a molecular weight of 2342.82 g/mol. Its IUPAC name is 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• PubChem CID: 160960844
• Molecular Formula: C109H168N24O29S2
• Molecular Weight: 2342.82 g/mol
• Exact Mass: 2341.19
• IUPAC Name: 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
• SMILES: CC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(C)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](CCC(=O)O)NC1=O.CN1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O
• InChI: InChI=1S/C55H98N10O17.C54H70N14O12S2/c1-64-32-20-24-44(64)55(80)63-42(22-14-17-29-56)53(78)62-43(27-28-48(70)71)54(79)61-41(23-16-19-33-65(37-49(72)73)38-50(74)75)52(77)60-40(51(57)76)21-15-18-30-58-46(67)39-82-36-35-81-34-31-59-45(66)25-12-10-8-6-4-2-3-5-7-9-11-13-26-47(68)69;1-30(69)44-17-10-22-68(44)53(80)43-29-82-81-28-42(61-31(2)70)52(79)64-38(18-19-46(72)73)49(76)67-41(25-34-13-8-20-57-34)51(78)65-39(23-32-11-4-3-5-12-32)50(77)63-37(16-9-21-58-54(55)56)48(75)66-40(47(74)60-27-45(71)62-43)24-33-26-59-36-15-7-6-14-35(33)36/h40-44H,2-39,56H2,1H3,(H2,57,76)(H,58,67)(H,59,66)(H,60,77)(H,61,79)(H,62,78)(H,63,80)(H,68,69)(H,70,71)(H,72,73)(H,74,75);3-7,11-15,20,26,37-44,59H,8-10,16-19,21-25,27-29H2,1-2H3,(H,60,74)(H,61,70)(H,62,71)(H,63,77)(H,64,79)(H,65,78)(H,66,75)(H,67,76)(H,72,73)(H4,55,56,58)/t40-,41-,42-,43-,44-;37-,38-,39+,40-,41-,42-,43-,44-/m00/s1
• InChIKey: SWZIMARDPVXHQE-JCGZAKCRSA-N
• XLogP: 0.25
• TPSA: 817.88 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 69
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2342.82
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	24
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The IUPAC name of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 160960844) is 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

What is the SMILES notation for 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The canonical SMILES for 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is CC(=O)N[C@H]1CSSC[C@@H](C(=O)N2CCC[C@H]2C(C)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](CCC(=O)O)NC1=O.CN1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN(CC(=O)O)CC(=O)O)C(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCC(=O)O)C(N)=O.

What is the InChIKey of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

The InChIKey is SWZIMARDPVXHQE-JCGZAKCRSA-N. The full InChI is InChI=1S/C55H98N10O17.C54H70N14O12S2/c1-64-32-20-24-44(64)55(80)63-42(22-14-17-29-56)53(78)62-43(27-28-48(70)71)54(79)61-41(23-16-19-33-65(37-49(72)73)38-50(74)75)52(77)60-40(51(57)76)21-15-18-30-58-46(67)39-82-36-35-81-34-31-59-45(66)25-12-10-8-6-4-2-3-5-7-9-11-13-26-47(68)69;1-30(69)44-17-10-22-68(44)53(80)43-29-82-81-28-42(61-31(2)70)52(79)64-38(18-19-46(72)73)49(76)67-41(25-34-13-8-20-57-34)51(78)65-39(23-32-11-4-3-5-12-32)50(77)63-37(16-9-21-58-54(55)56)48(75)66-40(47(74)60-27-45(71)62-43)24-33-26-59-36-15-7-6-14-35(33)36/h40-44H,2-39,56H2,1H3,(H2,57,76)(H,58,67)(H,59,66)(H,60,77)(H,61,79)(H,62,78)(H,63,80)(H,68,69)(H,70,71)(H,72,73)(H,74,75);3-7,11-15,20,26,37-44,59H,8-10,16-19,21-25,27-29H2,1-2H3,(H,60,74)(H,61,70)(H,62,71)(H,63,77)(H,64,79)(H,65,78)(H,66,75)(H,67,76)(H,72,73)(H4,55,56,58)/t40-,41-,42-,43-,44-;37-,38-,39+,40-,41-,42-,43-,44-/m00/s1.

What are the key properties of 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?

3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 2342.82 g/mol, XLogP of 0.25, 69 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,10S,13S,16R,19S,22S,25R)-25-acetamido-4-[(2S)-2-acetylpyrrolidine-1-carbonyl]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-19-(3H-pyrrol-5-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-22-yl]propanoic acid;16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-6-[bis(carboxymethyl)amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 160960844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).