2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid

C64H82N10O10S — CID 90089612

About 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid

2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid (PubChem CID 90089612) has the molecular formula C64H82N10O10S and a molecular weight of 1183.49 g/mol. Its IUPAC name is 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid
• PubChem CID: 90089612
• Molecular Formula: C64H82N10O10S
• Molecular Weight: 1183.49 g/mol
• Exact Mass: 1182.59
• IUPAC Name: 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)O)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C64H82N10O10S/c1-36(65-8)55(77)71-53(63(3,4)5)61(83)74-34-45(32-51(74)60(82)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(80)41-26-24-40(25-27-41)57(79)67-44-29-28-42-31-50(59(81)69-48-22-14-18-38-16-10-12-20-46(38)48)73(33-43(42)30-44)62(84)54(72-56(78)37(2)66-9)64(6,7)85-35-52(75)76/h10-13,16-17,20-21,24-30,36-37,45,48-51,53-54,65-66H,14-15,18-19,22-23,31-35H2,1-9H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,77)(H,72,78)(H,75,76)/t36-,37-,45-,48+,49+,50-,51-,53+,54+/m0/s1
• InChIKey: NWQCAMKMTRHUNK-IRPMFJNBSA-N
• XLogP: 5.11
• TPSA: 276.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid?

The IUPAC name of 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid (CID 90089612) is 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid?

The canonical SMILES for 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)Nc3ccc4c(c3)CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)O)[C@H](C(=O)N[C@@H]3CCCc5ccccc53)C4)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid?

The InChIKey is NWQCAMKMTRHUNK-IRPMFJNBSA-N. The full InChI is InChI=1S/C64H82N10O10S/c1-36(65-8)55(77)71-53(63(3,4)5)61(83)74-34-45(32-51(74)60(82)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(80)41-26-24-40(25-27-41)57(79)67-44-29-28-42-31-50(59(81)69-48-22-14-18-38-16-10-12-20-46(38)48)73(33-43(42)30-44)62(84)54(72-56(78)37(2)66-9)64(6,7)85-35-52(75)76/h10-13,16-17,20-21,24-30,36-37,45,48-51,53-54,65-66H,14-15,18-19,22-23,31-35H2,1-9H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,77)(H,72,78)(H,75,76)/t36-,37-,45-,48+,49+,50-,51-,53+,54+/m0/s1.

What are the key properties of 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid?

2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid has a molecular weight of 1183.49 g/mol, XLogP of 5.11, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[(3S)-7-[[4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylacetic acid is sourced from PubChem (CID 90089612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).