[2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium

C85H115ClN17O14+ — CID 71478672

About [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium

[2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium (PubChem CID 71478672) has the molecular formula C85H115ClN17O14+ and a molecular weight of 1634.41 g/mol. Its IUPAC name is [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium
• PubChem CID: 71478672
• Molecular Formula: C85H115ClN17O14+
• Molecular Weight: 1634.41 g/mol
• Exact Mass: 1632.85
• IUPAC Name: [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)C[N+](C)(C)C)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
• InChI: InChI=1S/C85H114ClN17O14/c1-52(2)41-66(76(107)93-65(18-11-12-35-90-53(3)4)84(115)102-36-14-19-73(102)83(114)91-54(5)75(87)106)94-77(108)68(45-57-27-32-64(33-28-57)92-74(105)50-103(6,7)8)95-79(110)69(43-55-20-22-58(23-21-55)49-101-37-39-117-40-38-101)98-82(113)72(51-104)99-80(111)70(47-60-15-13-34-89-48-60)97-78(109)67(44-56-25-30-63(86)31-26-56)96-81(112)71(100-85(88)116)46-59-24-29-61-16-9-10-17-62(61)42-59/h9-10,13,15-17,20-34,42,48,52-54,65-73,90,104H,11-12,14,18-19,35-41,43-47,49-51H2,1-8H3,(H13-,87,88,91,92,93,94,95,96,97,98,99,100,105,106,107,108,109,110,111,112,113,114,116)/p+1/t54-,65+,66+,67-,68-,69+,70-,71-,72+,73+/m1/s1
• InChIKey: CFAWWCNVIDIYJX-MWAIILBASA-O
• XLogP: 2.50
• TPSA: 438.04 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 43
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1634.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium (CID 71478672) is [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(=O)C[N+](C)(C)C)cc1)NC(=O)[C@H](Cc1ccc(CN2CCOCC2)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(N)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O.

What is the InChIKey of [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

The InChIKey is CFAWWCNVIDIYJX-MWAIILBASA-O. The full InChI is InChI=1S/C85H114ClN17O14/c1-52(2)41-66(76(107)93-65(18-11-12-35-90-53(3)4)84(115)102-36-14-19-73(102)83(114)91-54(5)75(87)106)94-77(108)68(45-57-27-32-64(33-28-57)92-74(105)50-103(6,7)8)95-79(110)69(43-55-20-22-58(23-21-55)49-101-37-39-117-40-38-101)98-82(113)72(51-104)99-80(111)70(47-60-15-13-34-89-48-60)97-78(109)67(44-56-25-30-63(86)31-26-56)96-81(112)71(100-85(88)116)46-59-24-29-61-16-9-10-17-62(61)42-59/h9-10,13,15-17,20-34,42,48,52-54,65-73,90,104H,11-12,14,18-19,35-41,43-47,49-51H2,1-8H3,(H13-,87,88,91,92,93,94,95,96,97,98,99,100,105,106,107,108,109,110,111,112,113,114,116)/p+1/t54-,65+,66+,67-,68-,69+,70-,71-,72+,73+/m1/s1.

What are the key properties of [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium?

[2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium has a molecular weight of 1634.41 g/mol, XLogP of 2.50, 43 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(2R)-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-(morpholin-4-ylmethyl)phenyl]propanoyl]amino]-3-oxopropyl]anilino]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 71478672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).