(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid

C78H105ClN18O13 — CID 102057822

About (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid

(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid (PubChem CID 102057822) has the molecular formula C78H105ClN18O13 and a molecular weight of 1538.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
• PubChem CID: 102057822
• Molecular Formula: C78H105ClN18O13
• Molecular Weight: 1538.26 g/mol
• Exact Mass: 1536.78
• IUPAC Name: (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid
• SMILES: [H]/N=C(\O)[C@@H](C)/N=C(/O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](CCCCN/C(=N/CC)NCC)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@@H](Cc1ccc(Cl)cc1)/N=C(\O)[C@@H](Cc1ccc2ccccc2c1)/N=C(\C)O
• InChI: InChI=1S/C78H105ClN18O13/c1-7-83-78(84-8-2)86-34-14-13-21-58(68(102)92-60(37-45(3)4)69(103)91-59(22-15-35-85-77(81)82)76(110)97-36-16-23-66(97)75(109)88-46(5)67(80)101)90-71(105)62(40-49-27-32-55(100)33-28-49)94-74(108)65(44-98)96-73(107)64(42-53-43-87-57-20-12-11-19-56(53)57)95-72(106)63(39-48-25-30-54(79)31-26-48)93-70(104)61(89-47(6)99)41-50-24-29-51-17-9-10-18-52(51)38-50/h9-12,17-20,24-33,38,43,45-46,58-66,87,98,100H,7-8,13-16,21-23,34-37,39-42,44H2,1-6H3,(H2,80,101)(H,88,109)(H,89,99)(H,90,105)(H,91,103)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,107)(H4,81,82,85)(H2,83,84,86)/t46-,58-,59+,60+,61-,62+,63-,64-,65+,66+/m1/s1
• InChIKey: OFQNFLLLCMQNEP-MIPXGPCFSA-N
• XLogP: 10.49
• TPSA: 512.27 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1538.26
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	15

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 (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?

The IUPAC name of (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid (CID 102057822) is (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid.

What is the SMILES notation for (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?

The canonical SMILES for (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid is [H]/N=C(\O)[C@@H](C)/N=C(/O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@@H](CCCCN/C(=N/CC)NCC)/N=C(\O)[C@H](Cc1ccc(O)cc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@@H](Cc1ccc(Cl)cc1)/N=C(\O)[C@@H](Cc1ccc2ccccc2c1)/N=C(\C)O.

What is the InChIKey of (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?

The InChIKey is OFQNFLLLCMQNEP-MIPXGPCFSA-N. The full InChI is InChI=1S/C78H105ClN18O13/c1-7-83-78(84-8-2)86-34-14-13-21-58(68(102)92-60(37-45(3)4)69(103)91-59(22-15-35-85-77(81)82)76(110)97-36-16-23-66(97)75(109)88-46(5)67(80)101)90-71(105)62(40-49-27-32-55(100)33-28-49)94-74(108)65(44-98)96-73(107)64(42-53-43-87-57-20-12-11-19-56(53)57)95-72(106)63(39-48-25-30-54(79)31-26-48)93-70(104)61(89-47(6)99)41-50-24-29-51-17-9-10-18-52(51)38-50/h9-12,17-20,24-33,38,43,45-46,58-66,87,98,100H,7-8,13-16,21-23,34-37,39-42,44H2,1-6H3,(H2,80,101)(H,88,109)(H,89,99)(H,90,105)(H,91,103)(H,92,102)(H,93,104)(H,94,108)(H,95,106)(H,96,107)(H4,81,82,85)(H2,83,84,86)/t46-,58-,59+,60+,61-,62+,63-,64-,65+,66+/m1/s1.

What are the key properties of (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid?

(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid has a molecular weight of 1538.26 g/mol, XLogP of 10.49, 41 rotatable bonds, 19 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-(4-chlorophenyl)-1-hydroxy-2-[[(2R)-1-hydroxy-2-(1-hydroxyethylideneamino)-3-naphthalen-2-ylpropylidene]amino]propylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]-1-hydroxyhexylidene]amino]-1-hydroxy-4-methylpentylidene]amino]pentanoyl]-N-[(2R)-1-hydroxy-1-iminopropan-2-yl]pyrrolidine-2-carboximidic acid is sourced from PubChem (CID 102057822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).