(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C77H108ClN19O12 — CID 25074769

About (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25074769) has the molecular formula C77H108ClN19O12 and a molecular weight of 1527.28 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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 25074769
• Molecular Formula: C77H108ClN19O12
• Molecular Weight: 1527.28 g/mol
• Exact Mass: 1525.81
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCNC(=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC
• InChI: InChI=1S/C77H108ClN19O12/c1-9-82-76(83-10-2)86-35-17-24-57(67(101)93-62(42-52-20-15-33-80-44-52)71(105)92-59(38-47(5)6)68(102)91-58(25-18-36-87-77(84-11-3)85-12-4)75(109)97-37-19-26-65(97)74(108)88-48(7)66(79)100)90-73(107)64(46-98)96-72(106)63(43-53-21-16-34-81-45-53)95-70(104)61(40-50-28-31-56(78)32-29-50)94-69(103)60(89-49(8)99)41-51-27-30-54-22-13-14-23-55(54)39-51/h13-16,20-23,27-34,39,44-45,47-48,57-65,98H,9-12,17-19,24-26,35-38,40-43,46H2,1-8H3,(H2,79,100)(H,88,108)(H,89,99)(H,90,107)(H,91,102)(H,92,105)(H,93,101)(H,94,103)(H,95,104)(H,96,106)(H2,82,83,86)(H2,84,85,87)/t48-,57+,58+,59+,60-,61-,62-,63-,64+,65+/m1/s1
• InChIKey: FFRGQYCBZTUAMJ-FCHBSSAPSA-N
• XLogP: 1.18
• TPSA: 444.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1527.28
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 25074769) is (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CCNC(=NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O)NCC.

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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is FFRGQYCBZTUAMJ-FCHBSSAPSA-N. The full InChI is InChI=1S/C77H108ClN19O12/c1-9-82-76(83-10-2)86-35-17-24-57(67(101)93-62(42-52-20-15-33-80-44-52)71(105)92-59(38-47(5)6)68(102)91-58(25-18-36-87-77(84-11-3)85-12-4)75(109)97-37-19-26-65(97)74(108)88-48(7)66(79)100)90-73(107)64(46-98)96-72(106)63(43-53-21-16-34-81-45-53)95-70(104)61(40-50-28-31-56(78)32-29-50)94-69(103)60(89-49(8)99)41-51-27-30-54-22-13-14-23-55(54)39-51/h13-16,20-23,27-34,39,44-45,47-48,57-65,98H,9-12,17-19,24-26,35-38,40-43,46H2,1-8H3,(H2,79,100)(H,88,108)(H,89,99)(H,90,107)(H,91,102)(H,92,105)(H,93,101)(H,94,103)(H,95,104)(H,96,106)(H2,82,83,86)(H2,84,85,87)/t48-,57+,58+,59+,60-,61-,62-,63-,64+,65+/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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1527.28 g/mol, XLogP of 1.18, 42 rotatable bonds, 15 hydrogen bond donors, and 16 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-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-[bis(ethylamino)methylideneamino]pentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25074769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).