2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate

C66H85N9O10S — CID 161057354

About 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate

2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate (PubChem CID 161057354) has the molecular formula C66H85N9O10S and a molecular weight of 1196.53 g/mol. Its IUPAC name is 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate.

Molecular Properties

• Compound Name: 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate
• PubChem CID: 161057354
• Molecular Formula: C66H85N9O10S
• Molecular Weight: 1196.53 g/mol
• Exact Mass: 1195.61
• IUPAC Name: 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate
• SMILES: CN[C@@H](C)C(=O)C[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)SCCOC=O)[C@H](C(=O)NC3CCCc5ccccc53)C4)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C66H85N9O10S/c1-39(67-8)56(77)35-51(65(3,4)5)63(83)75-37-48(34-55(75)62(82)72-53-23-15-19-42-17-11-13-21-50(42)53)70-60(80)44-26-24-43(25-27-44)59(79)69-47-29-28-45-33-54(61(81)71-52-22-14-18-41-16-10-12-20-49(41)52)74(36-46(45)32-47)64(84)57(73-58(78)40(2)68-9)66(6,7)86-31-30-85-38-76/h10-13,16-17,20-21,24-29,32,38-40,48,51-55,57,67-68H,14-15,18-19,22-23,30-31,33-37H2,1-9H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,73,78)/t39-,40-,48-,51+,52?,53+,54-,55?,57+/m0/s1
• InChIKey: UCXUIXVTENMPFZ-VMGFNYOBSA-N
• XLogP: 6.29
• TPSA: 253.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1196.53
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate?

The IUPAC name of 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate (CID 161057354) is 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate.

What is the SMILES notation for 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate?

The canonical SMILES for 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate is CN[C@@H](C)C(=O)C[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)SCCOC=O)[C@H](C(=O)NC3CCCc5ccccc53)C4)cc2)CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate?

The InChIKey is UCXUIXVTENMPFZ-VMGFNYOBSA-N. The full InChI is InChI=1S/C66H85N9O10S/c1-39(67-8)56(77)35-51(65(3,4)5)63(83)75-37-48(34-55(75)62(82)72-53-23-15-19-42-17-11-13-21-50(42)53)70-60(80)44-26-24-43(25-27-44)59(79)69-47-29-28-45-33-54(61(81)71-52-22-14-18-41-16-10-12-20-49(41)52)74(36-46(45)32-47)64(84)57(73-58(78)40(2)68-9)66(6,7)86-31-30-85-38-76/h10-13,16-17,20-21,24-29,32,38-40,48,51-55,57,67-68H,14-15,18-19,22-23,30-31,33-37H2,1-9H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,73,78)/t39-,40-,48-,51+,52?,53+,54-,55?,57+/m0/s1.

What are the key properties of 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate?

2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate has a molecular weight of 1196.53 g/mol, XLogP of 6.29, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[(3S)-7-[[4-[[(3S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]sulfanylethyl formate is sourced from PubChem (CID 161057354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).