(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C78H105ClN18O13 — CID 73351654

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73351654) has the molecular formula C78H105ClN18O13 and a molecular weight of 1538.26 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 73351654
• Molecular Formula: C78H105ClN18O13
• Molecular Weight: 1538.26 g/mol
• Exact Mass: 1536.78
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC/N=C(\NCC)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=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)90-70(104)61(40-49-27-32-55(100)33-28-49)95-74(108)65(44-98)96-72(106)63(41-50-24-29-51-17-9-10-18-52(51)38-50)94-71(105)62(39-48-25-30-54(79)31-26-48)93-73(107)64(89-47(6)99)42-53-43-87-57-20-12-11-19-56(53)57/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,90,104)(H,91,103)(H,92,102)(H,93,107)(H,94,105)(H,95,108)(H,96,106)(H4,81,82,85)(H2,83,84,86)/t46-,58-,59+,60+,61+,62-,63-,64-,65+,66+/m1/s1
• InChIKey: GOUDUFHGZUHJOE-DNEDFKLCSA-N
• XLogP: 1.67
• TPSA: 482.37 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.26
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	17
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)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 73351654) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC/N=C(\NCC)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GOUDUFHGZUHJOE-DNEDFKLCSA-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)90-70(104)61(40-49-27-32-55(100)33-28-49)95-74(108)65(44-98)96-72(106)63(41-50-24-29-51-17-9-10-18-52(51)38-50)94-71(105)62(39-48-25-30-54(79)31-26-48)93-73(107)64(89-47(6)99)42-53-43-87-57-20-12-11-19-56(53)57/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,90,104)(H,91,103)(H,92,102)(H,93,107)(H,94,105)(H,95,108)(H,96,106)(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)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1538.26 g/mol, XLogP of 1.67, 41 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[(N,N'-diethylcarbamimidoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73351654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).