3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid

C67H89F2N17O17S2 — CID 153361324

About 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid

3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (PubChem CID 153361324) has the molecular formula C67H89F2N17O17S2 and a molecular weight of 1506.68 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• PubChem CID: 153361324
• Molecular Formula: C67H89F2N17O17S2
• Molecular Weight: 1506.68 g/mol
• Exact Mass: 1505.60
• IUPAC Name: 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2F)NC1=O
• InChI: InChI=1S/C67H89F2N17O17S2/c1-34(2)56-66(103)82-47(28-36-7-3-4-8-41(36)69)62(99)78-43(9-5-24-75-67(72)73)58(95)74-25-22-52(88)77-44(17-19-54(90)91)59(96)80-48(29-37-31-76-42-16-13-38(68)30-40(37)42)63(100)79-45(18-20-55(92)93)60(97)83-49(57(71)94)32-104-105-33-50(64(101)85-56)84-61(98)46(27-35-11-14-39(87)15-12-35)81-65(102)51-10-6-26-86(51)53(89)21-23-70/h3-4,7-8,11-16,30-31,34,43-51,56,76,87H,5-6,9-10,17-29,32-33,70H2,1-2H3,(H2,71,94)(H,74,95)(H,77,88)(H,78,99)(H,79,100)(H,80,96)(H,81,102)(H,82,103)(H,83,97)(H,84,98)(H,85,101)(H,90,91)(H,92,93)(H4,72,73,75)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1
• InChIKey: SVEBKCFMQRFQIN-BRVDMHQTSA-N
• XLogP: -2.29
• TPSA: 555.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.68
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (CID 153361324) is 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2F)NC1=O.

What is the InChIKey of 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The InChIKey is SVEBKCFMQRFQIN-BRVDMHQTSA-N. The full InChI is InChI=1S/C67H89F2N17O17S2/c1-34(2)56-66(103)82-47(28-36-7-3-4-8-41(36)69)62(99)78-43(9-5-24-75-67(72)73)58(95)74-25-22-52(88)77-44(17-19-54(90)91)59(96)80-48(29-37-31-76-42-16-13-38(68)30-40(37)42)63(100)79-45(18-20-55(92)93)60(97)83-49(57(71)94)32-104-105-33-50(64(101)85-56)84-61(98)46(27-35-11-14-39(87)15-12-35)81-65(102)51-10-6-26-86(51)53(89)21-23-70/h3-4,7-8,11-16,30-31,34,43-51,56,76,87H,5-6,9-10,17-29,32-33,70H2,1-2H3,(H2,71,94)(H,74,95)(H,77,88)(H,78,99)(H,79,100)(H,80,96)(H,81,102)(H,82,103)(H,83,97)(H,84,98)(H,85,101)(H,90,91)(H,92,93)(H4,72,73,75)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid has a molecular weight of 1506.68 g/mol, XLogP of -2.29, 24 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-23-[(2-fluorophenyl)methyl]-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is sourced from PubChem (CID 153361324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).