(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C43H63N13O7 — CID 71159033

About (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 71159033) has the molecular formula C43H63N13O7 and a molecular weight of 874.06 g/mol. Its IUPAC name is (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 71159033
• Molecular Formula: C43H63N13O7
• Molecular Weight: 874.06 g/mol
• Exact Mass: 873.50
• IUPAC Name: (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1)[C@@H](C)OCc1nnn2c1-c1c(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nnn1CC2
• InChI: InChI=1S/C43H63N13O7/c1-25(44-5)39(57)47-35(42(60)53-18-9-10-19-53)27(3)62-23-32-37-38-33(50-52-56(38)22-21-55(37)51-49-32)24-63-28(4)36(48-40(58)26(2)45-6)43(61)54-20-12-17-34(54)41(59)46-31-16-11-14-29-13-7-8-15-30(29)31/h7-8,13,15,25-28,31,34-36,44-45H,9-12,14,16-24H2,1-6H3,(H,46,59)(H,47,57)(H,48,58)/t25-,26-,27+,28+,31+,34-,35-,36-/m0/s1
• InChIKey: QKVIKCNXLNDROO-XEXBPEMGSA-N
• XLogP: 0.35
• TPSA: 231.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.06
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 71159033) is (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1)[C@@H](C)OCc1nnn2c1-c1c(CO[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nnn1CC2.

What is the InChIKey of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is QKVIKCNXLNDROO-XEXBPEMGSA-N. The full InChI is InChI=1S/C43H63N13O7/c1-25(44-5)39(57)47-35(42(60)53-18-9-10-19-53)27(3)62-23-32-37-38-33(50-52-56(38)22-21-55(37)51-49-32)24-63-28(4)36(48-40(58)26(2)45-6)43(61)54-20-12-17-34(54)41(59)46-31-16-11-14-29-13-7-8-15-30(29)31/h7-8,13,15,25-28,31,34-36,44-45H,9-12,14,16-24H2,1-6H3,(H,46,59)(H,47,57)(H,48,58)/t25-,26-,27+,28+,31+,34-,35-,36-/m0/s1.

What are the key properties of (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 874.06 g/mol, XLogP of 0.35, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[12-[[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl]oxymethyl]-4,5,6,9,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraen-3-yl]methoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71159033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).