(3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid

C84H114N14O20S3 — CID 167643828

About (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid

(3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid (PubChem CID 167643828) has the molecular formula C84H114N14O20S3 and a molecular weight of 1736.11 g/mol. Its IUPAC name is (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid
• PubChem CID: 167643828
• Molecular Formula: C84H114N14O20S3
• Molecular Weight: 1736.11 g/mol
• Exact Mass: 1734.75
• IUPAC Name: (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCSC)CC(C)=O)C(=O)N2CCC[C@H]2C(C)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
• InChI: InChI=1S/C84H114N14O20S3/c1-48(99)32-55(28-31-119-4)77(111)95-65-46-121-44-54-21-13-20-53(33-54)43-120-45-64(94-79(113)56(34-51-16-7-5-8-17-51)36-68(101)60(26-27-72(104)105)90-83(117)75(50(3)100)96-82(116)67-24-15-29-97(67)49(2)66-23-14-30-98(66)84(65)118)70(103)38-58(39-73(106)107)80(114)92-62(40-59-42-88-47-89-59)69(102)37-57(35-52-18-9-6-10-19-52)78(112)91-61(22-11-12-25-71(85)86)81(115)93-63(76(87)110)41-74(108)109/h5-10,13,16-21,33,42,47,49-50,55-58,60-67,75,100H,11-12,14-15,22-32,34-41,43-46H2,1-4H3,(H3,85,86)(H2,87,110)(H,88,89)(H,90,117)(H,91,112)(H,92,114)(H,93,115)(H,94,113)(H,95,111)(H,96,116)(H,104,105)(H,106,107)(H,108,109)/t49?,50-,55-,56-,57-,58+,60+,61-,62+,63+,64+,65+,66+,67+,75+/m1/s1
• InChIKey: POAKBSWXGQIXRG-WEKQPFKQSA-N
• XLogP: 3.11
• TPSA: 549.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1736.11
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid (CID 167643828) is (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid is [H]/N=C(\N)CCCC[C@@H](NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)CC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)[C@H](CCSC)CC(C)=O)C(=O)N2CCC[C@H]2C(C)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)C[C@@H](Cc2ccccc2)C(=O)N1)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O.

What is the InChIKey of (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid?

The InChIKey is POAKBSWXGQIXRG-WEKQPFKQSA-N. The full InChI is InChI=1S/C84H114N14O20S3/c1-48(99)32-55(28-31-119-4)77(111)95-65-46-121-44-54-21-13-20-53(33-54)43-120-45-64(94-79(113)56(34-51-16-7-5-8-17-51)36-68(101)60(26-27-72(104)105)90-83(117)75(50(3)100)96-82(116)67-24-15-29-97(67)49(2)66-23-14-30-98(66)84(65)118)70(103)38-58(39-73(106)107)80(114)92-62(40-59-42-88-47-89-59)69(102)37-57(35-52-18-9-6-10-19-52)78(112)91-61(22-11-12-25-71(85)86)81(115)93-63(76(87)110)41-74(108)109/h5-10,13,16-21,33,42,47,49-50,55-58,60-67,75,100H,11-12,14-15,22-32,34-41,43-46H2,1-4H3,(H3,85,86)(H2,87,110)(H,88,89)(H,90,117)(H,91,112)(H,92,114)(H,93,115)(H,94,113)(H,95,111)(H,96,116)(H,104,105)(H,106,107)(H,108,109)/t49?,50-,55-,56-,57-,58+,60+,61-,62+,63+,64+,65+,66+,67+,75+/m1/s1.

What are the key properties of (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid?

(3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid has a molecular weight of 1736.11 g/mol, XLogP of 3.11, 39 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S,5R)-6-[[(2R)-7-amino-1-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-7-imino-1-oxoheptan-2-yl]amino]-5-benzyl-1-(1H-imidazol-5-yl)-3,6-dioxohexan-2-yl]carbamoyl]-5-[(5R,11S,17S,20S,23S,26R,29R)-26-benzyl-23-(2-carboxyethyl)-20-[(1R)-1-hydroxyethyl]-12-methyl-5-[[(2S)-2-(2-methylsulfanylethyl)-4-oxopentanoyl]amino]-6,18,21,24,27-pentaoxo-3,31-dithia-7,13,19,22,28-pentazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-trien-29-yl]-5-oxopentanoic acid is sourced from PubChem (CID 167643828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).