(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C50H74N8O10 — CID 89032606

About (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 89032606) has the molecular formula C50H74N8O10 and a molecular weight of 947.19 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• PubChem CID: 89032606
• Molecular Formula: C50H74N8O10
• Molecular Weight: 947.19 g/mol
• Exact Mass: 946.55
• IUPAC Name: (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C[C@@H](OCCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)NC1CCCc2ccccc21
• InChI: InChI=1S/C50H74N8O10/c1-49(2,3)41(55-43(61)35(51)27-59)47(65)57-25-31(23-39(57)45(63)53-37-19-11-15-29-13-7-9-17-33(29)37)67-21-22-68-32-24-40(46(64)54-38-20-12-16-30-14-8-10-18-34(30)38)58(26-32)48(66)42(50(4,5)6)56-44(62)36(52)28-60/h7-10,13-14,17-18,31-32,35-42,59-60H,11-12,15-16,19-28,51-52H2,1-6H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62)/t31-,32-,35-,36-,37+,38?,39-,40-,41+,42+/m0/s1
• InChIKey: OYFACGIFNYINQD-LQAUBLRHSA-N
• XLogP: 1.05
• TPSA: 267.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.19
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 89032606) is (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1C[C@@H](OCCO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)(C)C)C2)C[C@H]1C(=O)NC1CCCc2ccccc21.

What is the InChIKey of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

The InChIKey is OYFACGIFNYINQD-LQAUBLRHSA-N. The full InChI is InChI=1S/C50H74N8O10/c1-49(2,3)41(55-43(61)35(51)27-59)47(65)57-25-31(23-39(57)45(63)53-37-19-11-15-29-13-7-9-17-33(29)37)67-21-22-68-32-24-40(46(64)54-38-20-12-16-30-14-8-10-18-34(30)38)58(26-32)48(66)42(50(4,5)6)56-44(62)36(52)28-60/h7-10,13-14,17-18,31-32,35-42,59-60H,11-12,15-16,19-28,51-52H2,1-6H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62)/t31-,32-,35-,36-,37+,38?,39-,40-,41+,42+/m0/s1.

What are the key properties of (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 947.19 g/mol, XLogP of 1.05, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-4-[2-[(3S,5S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3,3-dimethylbutanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxyethoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89032606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).