(3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid

C82H111N13O22S2 — CID 163467971

About (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid

(3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid (PubChem CID 163467971) has the molecular formula C82H111N13O22S2 and a molecular weight of 1694.99 g/mol. Its IUPAC name is (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid
• PubChem CID: 163467971
• Molecular Formula: C82H111N13O22S2
• Molecular Weight: 1694.99 g/mol
• Exact Mass: 1693.74
• IUPAC Name: (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid
• SMILES: CCC(=O)NCC(=O)CCC(=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)CC(=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)CC(=O)CNC(=O)[C@H](CC(C)C)CC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@H](C)CC1=O
• InChI: InChI=1S/C82H111N13O22S2/c1-10-68(102)85-37-54(97)22-23-69(103)88-63(34-71(106)107)79(113)93-64-40-119-118-39-52(77(111)95-73(46(9)96)82(116)117)32-67(101)59(30-51-35-84-58-18-14-13-17-57(51)58)90-81(115)72(44(6)7)94-80(114)61(26-43(4)5)92-76(110)49(21-24-70(104)105)28-55(98)38-86-75(109)50(25-42(2)3)31-66(100)60(33-53-36-83-41-87-53)89-78(112)62(91-74(108)45(8)27-65(64)99)29-48-20-19-47-15-11-12-16-56(47)48/h11-18,20,35-36,41-46,49-50,52,59-64,72-73,84,96H,10,19,21-34,37-40H2,1-9H3,(H,83,87)(H,85,102)(H,86,109)(H,88,103)(H,89,112)(H,90,115)(H,91,108)(H,92,110)(H,93,113)(H,94,114)(H,95,111)(H,104,105)(H,106,107)(H,116,117)/t45-,46-,49-,50-,52+,59+,60+,61+,62+,63+,64+,72+,73+/m1/s1
• InChIKey: RTOYDOSZJWETOH-LRSCYRRISA-N
• XLogP: 2.85
• TPSA: 552.95 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.99
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid (CID 163467971) is (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid is CCC(=O)NCC(=O)CCC(=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)CC(=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)CC(=O)CNC(=O)[C@H](CC(C)C)CC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC2=CCc3ccccc32)NC(=O)[C@H](C)CC1=O.

What is the InChIKey of (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid?

The InChIKey is RTOYDOSZJWETOH-LRSCYRRISA-N. The full InChI is InChI=1S/C82H111N13O22S2/c1-10-68(102)85-37-54(97)22-23-69(103)88-63(34-71(106)107)79(113)93-64-40-119-118-39-52(77(111)95-73(46(9)96)82(116)117)32-67(101)59(30-51-35-84-58-18-14-13-17-57(51)58)90-81(115)72(44(6)7)94-80(114)61(26-43(4)5)92-76(110)49(21-24-70(104)105)28-55(98)38-86-75(109)50(25-42(2)3)31-66(100)60(33-53-36-83-41-87-53)89-78(112)62(91-74(108)45(8)27-65(64)99)29-48-20-19-47-15-11-12-16-56(47)48/h11-18,20,35-36,41-46,49-50,52,59-64,72-73,84,96H,10,19,21-34,37-40H2,1-9H3,(H,83,87)(H,85,102)(H,86,109)(H,88,103)(H,89,112)(H,90,115)(H,91,108)(H,92,110)(H,93,113)(H,94,114)(H,95,111)(H,104,105)(H,106,107)(H,116,117)/t45-,46-,49-,50-,52+,59+,60+,61+,62+,63+,64+,72+,73+/m1/s1.

What are the key properties of (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid?

(3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid has a molecular weight of 1694.99 g/mol, XLogP of 2.85, 29 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(4R,7S,10S,13S,16R,22R,25S,28S,31R,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-(1H-imidazol-5-ylmethyl)-28-(3H-inden-1-ylmethyl)-7-(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-8,11,14,20,26,29-hexazacyclopentatriacont-34-yl]amino]-4-oxo-3-[[4-oxo-5-(propanoylamino)pentanoyl]amino]butanoic acid is sourced from PubChem (CID 163467971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).