(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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

C80H103ClN16O14 — CID 163792658

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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 163792658) has the molecular formula C80H103ClN16O14 and a molecular weight of 1548.25 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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 163792658
• Molecular Formula: C80H103ClN16O14
• Molecular Weight: 1548.25 g/mol
• Exact Mass: 1546.75
• 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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC[C@H](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](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)NC
• InChI: InChI=1S/C80H103ClN16O14/c1-10-61(88-74(103)68(45-55-17-15-36-84-46-55)94-77(106)66(41-51-23-30-58(81)31-24-51)92-73(102)64(86-50(7)98)44-54-22-29-56-18-11-12-19-57(56)40-54)71(100)91-65(43-53-27-34-60(35-28-53)97(110)111)76(105)93-67(42-52-25-32-59(33-26-52)87-80(82)109)75(104)90-63(39-47(2)3)72(101)89-62(20-13-14-37-95(9)48(4)5)79(108)96-38-16-21-69(96)78(107)85-49(6)70(99)83-8/h11-12,15,17-19,22-36,40,46-49,61-69H,10,13-14,16,20-21,37-39,41-45H2,1-9H3,(H,83,99)(H,85,107)(H,86,98)(H,88,103)(H,89,101)(H,90,104)(H,91,100)(H,92,102)(H,93,105)(H,94,106)(H3,82,87,109)/t49-,61+,62+,63+,64-,65+,66-,67-,68-,69+/m1/s1
• InChIKey: GFFQKDNDMXLNHL-GPSBRBHBSA-N
• XLogP: 4.91
• TPSA: 425.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 40
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1548.25
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide (CID 163792658) 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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is CC[C@H](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](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN(C)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)NC.

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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GFFQKDNDMXLNHL-GPSBRBHBSA-N. The full InChI is InChI=1S/C80H103ClN16O14/c1-10-61(88-74(103)68(45-55-17-15-36-84-46-55)94-77(106)66(41-51-23-30-58(81)31-24-51)92-73(102)64(86-50(7)98)44-54-22-29-56-18-11-12-19-57(56)40-54)71(100)91-65(43-53-27-34-60(35-28-53)97(110)111)76(105)93-67(42-52-25-32-59(33-26-52)87-80(82)109)75(104)90-63(39-47(2)3)72(101)89-62(20-13-14-37-95(9)48(4)5)79(108)96-38-16-21-69(96)78(107)85-49(6)70(99)83-8/h11-12,15,17-19,22-36,40,46-49,61-69H,10,13-14,16,20-21,37-39,41-45H2,1-9H3,(H,83,99)(H,85,107)(H,86,98)(H,88,103)(H,89,101)(H,90,104)(H,91,100)(H,92,102)(H,93,105)(H,94,106)(H3,82,87,109)/t49-,61+,62+,63+,64-,65+,66-,67-,68-,69+/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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1548.25 g/mol, XLogP of 4.91, 40 rotatable bonds, 12 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]butanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-[methyl(propan-2-yl)amino]hexanoyl]-N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163792658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).