1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C56H76N10O8 — CID 143537854

About 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 143537854) has the molecular formula C56H76N10O8 and a molecular weight of 1017.29 g/mol. Its IUPAC name is 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• PubChem CID: 143537854
• Molecular Formula: C56H76N10O8
• Molecular Weight: 1017.29 g/mol
• Exact Mass: 1016.58
• IUPAC Name: 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide
• SMILES: C[C@H](N)C(=O)N[C@H](C(=O)N1CC(NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C56H76N10O8/c1-31(57)47(67)63-45(55(3,4)5)53(73)65-29-37(27-43(65)51(71)61-41-21-13-17-33-15-9-11-19-39(33)41)59-49(69)35-23-25-36(26-24-35)50(70)60-38-28-44(52(72)62-42-22-14-18-34-16-10-12-20-40(34)42)66(30-38)54(74)46(56(6,7)8)64-48(68)32(2)58/h9-12,15-16,19-20,23-26,31-32,37-38,41-46H,13-14,17-18,21-22,27-30,57-58H2,1-8H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t31-,32-,37-,38?,41+,42+,43-,44-,45+,46+/m0/s1
• InChIKey: GGHHHFAOAIRMOY-RSLAKCPWSA-N
• XLogP: 3.23
• TPSA: 267.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.29
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The IUPAC name of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 143537854) is 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

What is the SMILES notation for 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The canonical SMILES for 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is C[C@H](N)C(=O)N[C@H](C(=O)N1CC(NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](C(=O)N[C@@H]4CCCc5ccccc54)N(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)(C)C)C3)cc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

The InChIKey is GGHHHFAOAIRMOY-RSLAKCPWSA-N. The full InChI is InChI=1S/C56H76N10O8/c1-31(57)47(67)63-45(55(3,4)5)53(73)65-29-37(27-43(65)51(71)61-41-21-13-17-33-15-9-11-19-39(33)41)59-49(69)35-23-25-36(26-24-35)50(70)60-38-28-44(52(72)62-42-22-14-18-34-16-10-12-20-40(34)42)66(30-38)54(74)46(56(6,7)8)64-48(68)32(2)58/h9-12,15-16,19-20,23-26,31-32,37-38,41-46H,13-14,17-18,21-22,27-30,57-58H2,1-8H3,(H,59,69)(H,60,70)(H,61,71)(H,62,72)(H,63,67)(H,64,68)/t31-,32-,37-,38?,41+,42+,43-,44-,45+,46+/m0/s1.

What are the key properties of 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide?

1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1017.29 g/mol, XLogP of 3.23, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-4-N-[(5S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 143537854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).