3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid

C93H122N16O21S2 — CID 159215974

About 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid

3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid (PubChem CID 159215974) has the molecular formula C93H122N16O21S2 and a molecular weight of 1864.22 g/mol. Its IUPAC name is 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid
• PubChem CID: 159215974
• Molecular Formula: C93H122N16O21S2
• Molecular Weight: 1864.22 g/mol
• Exact Mass: 1862.84
• IUPAC Name: 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C93H122N16O21S2/c1-50(2)38-70(101-55(7)112)86(125)107-77(54(6)111)89(128)104-72(40-57-16-11-10-12-17-57)88(127)109-93(9)49-132-47-60-24-30-62(31-25-60)61-28-22-59(23-29-61)46-131-48-92(8,91(130)106-74(45-110)87(126)100-53(5)81(120)99-52(4)80(95)119)108-82(121)64(39-56-18-15-19-56)44-97-68(34-36-75(94)114)79(118)78(117)51(3)98-84(123)73(42-63-43-96-67-21-14-13-20-66(63)67)103-85(124)71(41-58-26-32-65(113)33-27-58)102-83(122)69(105-90(93)129)35-37-76(115)116/h10-14,16-17,20-33,43,50-54,56,64,68-74,77,96-97,110-111,113H,15,18-19,34-42,44-49H2,1-9H3,(H2,94,114)(H2,95,119)(H,98,123)(H,99,120)(H,100,126)(H,101,112)(H,102,122)(H,103,124)(H,104,128)(H,105,129)(H,106,130)(H,107,125)(H,108,121)(H,109,127)(H,115,116)/t51?,52?,53-,54+,64+,68-,69-,70-,71?,72-,73-,74?,77-,92-,93+/m0/s1
• InChIKey: KRBMNGLIFXQFPW-VAHDTWJBSA-N
• XLogP: 1.36
• TPSA: 595.33 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1864.22
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid?

The IUPAC name of 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid (CID 159215974) is 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CSCc2ccc(cc2)-c2ccc(cc2)CSC[C@@](C)(C(=O)NC(CO)C(=O)N[C@@H](C)C(=O)NC(C)C(N)=O)NC(=O)[C@H](CC2CCC2)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O.

What is the InChIKey of 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid?

The InChIKey is KRBMNGLIFXQFPW-VAHDTWJBSA-N. The full InChI is InChI=1S/C93H122N16O21S2/c1-50(2)38-70(101-55(7)112)86(125)107-77(54(6)111)89(128)104-72(40-57-16-11-10-12-17-57)88(127)109-93(9)49-132-47-60-24-30-62(31-25-60)61-28-22-59(23-29-61)46-131-48-92(8,91(130)106-74(45-110)87(126)100-53(5)81(120)99-52(4)80(95)119)108-82(121)64(39-56-18-15-19-56)44-97-68(34-36-75(94)114)79(118)78(117)51(3)98-84(123)73(42-63-43-96-67-21-14-13-20-66(63)67)103-85(124)71(41-58-26-32-65(113)33-27-58)102-83(122)69(105-90(93)129)35-37-76(115)116/h10-14,16-17,20-33,43,50-54,56,64,68-74,77,96-97,110-111,113H,15,18-19,34-42,44-49H2,1-9H3,(H2,94,114)(H2,95,119)(H,98,123)(H,99,120)(H,100,126)(H,101,112)(H,102,122)(H,103,124)(H,104,128)(H,105,129)(H,106,130)(H,107,125)(H,108,121)(H,109,127)(H,115,116)/t51?,52?,53-,54+,64+,68-,69-,70-,71?,72-,73-,74?,77-,92-,93+/m0/s1.

What are the key properties of 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid?

3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid has a molecular weight of 1864.22 g/mol, XLogP of 1.36, 32 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12R,15S,21S,27S,30S)-30-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-9-[[1-[[(2S)-1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-9,18,30-trimethyl-11,16,17,20,23,26,29-heptaoxo-7,32-dithia-10,14,19,22,25,28-hexazatricyclo[32.2.2.22,5]tetraconta-1(37),2(40),3,5(39),34(38),35-hexaen-27-yl]propanoic acid is sourced from PubChem (CID 159215974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).