(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C49H80N12O7 — CID 58384258

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 58384258) has the molecular formula C49H80N12O7 and a molecular weight of 949.26 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 58384258
• Molecular Formula: C49H80N12O7
• Molecular Weight: 949.26 g/mol
• Exact Mass: 948.63
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C(=O)N[C@@H](CCNC(=O)CCc1cn([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)nn1)C(=O)N[C@H](C)C(C)C)C(C)(C)C
• InChI: InChI=1S/C49H80N12O7/c1-28(2)29(3)53-44(65)37(55-46(67)40(48(6,7)8)56-42(63)30(4)50-12)23-24-52-39(62)22-21-33-26-61(59-58-33)34-25-38(45(66)54-36-20-16-18-32-17-14-15-19-35(32)36)60(27-34)47(68)41(49(9,10)11)57-43(64)31(5)51-13/h14-15,17,19,26,28-31,34,36-38,40-41,50-51H,16,18,20-25,27H2,1-13H3,(H,52,62)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,57,64)/t29-,30+,31+,34+,36-,37+,38+,40?,41-/m1/s1
• InChIKey: JZGSKTZQSJEMTQ-QRWWMTRCSA-N
• XLogP: 1.98
• TPSA: 249.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.26
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 58384258) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(C(=O)N[C@@H](CCNC(=O)CCc1cn([C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)nn1)C(=O)N[C@H](C)C(C)C)C(C)(C)C.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is JZGSKTZQSJEMTQ-QRWWMTRCSA-N. The full InChI is InChI=1S/C49H80N12O7/c1-28(2)29(3)53-44(65)37(55-46(67)40(48(6,7)8)56-42(63)30(4)50-12)23-24-52-39(62)22-21-33-26-61(59-58-33)34-25-38(45(66)54-36-20-16-18-32-17-14-15-19-35(32)36)60(27-34)47(68)41(49(9,10)11)57-43(64)31(5)51-13/h14-15,17,19,26,28-31,34,36-38,40-41,50-51H,16,18,20-25,27H2,1-13H3,(H,52,62)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,57,64)/t29-,30+,31+,34+,36-,37+,38+,40?,41-/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 949.26 g/mol, XLogP of 1.98, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[4-[3-[[(3S)-3-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-[[(2R)-3-methylbutan-2-yl]amino]-4-oxobutyl]amino]-3-oxopropyl]triazol-1-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).