[(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate

C55H74N10O14S2 — CID 175674252

About [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate

[(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate (PubChem CID 175674252) has the molecular formula C55H74N10O14S2 and a molecular weight of 1163.39 g/mol. Its IUPAC name is [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
• PubChem CID: 175674252
• Molecular Formula: C55H74N10O14S2
• Molecular Weight: 1163.39 g/mol
• Exact Mass: 1162.48
• IUPAC Name: [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate
• SMILES: C[C@@H](O)C(=O)O[C@H](C)C(=O)OC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O
• InChI: InChI=1S/C55H74N10O14S2/c1-30(66)43(27-78-55(77)33(4)79-54(76)32(3)68)62-52(74)45-29-81-80-28-44(63-47(69)38(57)23-34-15-7-5-8-16-34)51(73)60-41(24-35-17-9-6-10-18-35)49(71)61-42(25-36-26-58-39-20-12-11-19-37(36)39)50(72)59-40(21-13-14-22-56)48(70)65-46(31(2)67)53(75)64-45/h5-12,15-20,26,30-33,38,40-46,58,66-68H,13-14,21-25,27-29,56-57H2,1-4H3,(H,59,72)(H,60,73)(H,61,71)(H,62,74)(H,63,69)(H,64,75)(H,65,70)/t30-,31-,32-,33-,38-,40+,41+,42-,43-,44+,45+,46+/m1/s1
• InChIKey: BPJJXQSZYFZACQ-QZMILAKHSA-N
• XLogP: -0.94
• TPSA: 384.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.39
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate?

The IUPAC name of [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate (CID 175674252) is [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate.

What is the SMILES notation for [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate?

The canonical SMILES for [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate is C[C@@H](O)C(=O)O[C@H](C)C(=O)OC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O.

What is the InChIKey of [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate?

The InChIKey is BPJJXQSZYFZACQ-QZMILAKHSA-N. The full InChI is InChI=1S/C55H74N10O14S2/c1-30(66)43(27-78-55(77)33(4)79-54(76)32(3)68)62-52(74)45-29-81-80-28-44(63-47(69)38(57)23-34-15-7-5-8-16-34)51(73)60-41(24-35-17-9-6-10-18-35)49(71)61-42(25-36-26-58-39-20-12-11-19-37(36)39)50(72)59-40(21-13-14-22-56)48(70)65-46(31(2)67)53(75)64-45/h5-12,15-20,26,30-33,38,40-46,58,66-68H,13-14,21-25,27-29,56-57H2,1-4H3,(H,59,72)(H,60,73)(H,61,71)(H,62,74)(H,63,69)(H,64,75)(H,65,70)/t30-,31-,32-,33-,38-,40+,41+,42-,43-,44+,45+,46+/m1/s1.

What are the key properties of [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate?

[(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate has a molecular weight of 1163.39 g/mol, XLogP of -0.94, 21 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2R,3R)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-hydroxybutoxy]-1-oxopropan-2-yl] (2R)-2-hydroxypropanoate is sourced from PubChem (CID 175674252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).