(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C58H84N10O8 — CID 88946896

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 88946896) has the molecular formula C58H84N10O8 and a molecular weight of 1049.37 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 88946896
• Molecular Formula: C58H84N10O8
• Molecular Weight: 1049.37 g/mol
• Exact Mass: 1048.65
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)c1ccc(Cc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)NC(C)C(C)C)C(C)C
• InChI: InChI=1S/C58H84N10O8/c1-33(2)35(5)62-54(73)46(65-56(75)48(34(3)4)66-50(69)36(6)59-11)28-29-61-52(71)41-24-20-38(21-25-41)30-39-22-26-42(27-23-39)53(72)63-43-31-47(55(74)64-45-19-15-17-40-16-13-14-18-44(40)45)68(32-43)57(76)49(58(8,9)10)67-51(70)37(7)60-12/h13-14,16,18,20-27,33-37,43,45-49,59-60H,15,17,19,28-32H2,1-12H3,(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,65,75)(H,66,69)(H,67,70)/t35?,36-,37-,43-,45+,46-,47-,48-,49+/m0/s1
• InChIKey: LGSVVVRZWRGFSR-MMPUTYAWSA-N
• XLogP: 3.82
• TPSA: 248.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.37
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 88946896) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)c1ccc(Cc2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C3)cc2)cc1)C(=O)NC(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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is LGSVVVRZWRGFSR-MMPUTYAWSA-N. The full InChI is InChI=1S/C58H84N10O8/c1-33(2)35(5)62-54(73)46(65-56(75)48(34(3)4)66-50(69)36(6)59-11)28-29-61-52(71)41-24-20-38(21-25-41)30-39-22-26-42(27-23-39)53(72)63-43-31-47(55(74)64-45-19-15-17-40-16-13-14-18-44(40)45)68(32-43)57(76)49(58(8,9)10)67-51(70)37(7)60-12/h13-14,16,18,20-27,33-37,43,45-49,59-60H,15,17,19,28-32H2,1-12H3,(H,61,71)(H,62,73)(H,63,72)(H,64,74)(H,65,75)(H,66,69)(H,67,70)/t35?,36-,37-,43-,45+,46-,47-,48-,49+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1049.37 g/mol, XLogP of 3.82, 23 rotatable bonds, 9 hydrogen bond donors, and 10 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-[[4-[[(3S)-4-(3-methylbutan-2-ylamino)-3-[[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-4-oxobutyl]carbamoyl]phenyl]methyl]benzoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88946896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).