(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

C55H83Cl2N9O10 — CID 159866553

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 159866553) has the molecular formula C55H83Cl2N9O10 and a molecular weight of 1101.23 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 159866553
• Molecular Formula: C55H83Cl2N9O10
• Molecular Weight: 1101.23 g/mol
• Exact Mass: 1099.56
• IUPAC Name: (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C55H81N9O10.2ClH/c1-30(56-9)47(68)61-45(54(3,4)5)52(73)63-28-32(25-40(63)49(70)59-38-23-15-19-33-17-11-13-21-36(33)38)26-42(65)43(66)44(67)51(72)58-35-27-41(50(71)60-39-24-16-20-34-18-12-14-22-37(34)39)64(29-35)53(74)46(55(6,7)8)62-48(69)31(2)57-10;;/h11-14,17-18,21-22,30-32,35,38-41,43-46,56-57,66-67H,15-16,19-20,23-29H2,1-10H3,(H,58,72)(H,59,70)(H,60,71)(H,61,68)(H,62,69);2*1H/t30-,31-,32+,35-,38+,39+,40-,41-,43-,44+,45+,46+;;/m0../s1
• InChIKey: UUTNTSJJCPCREU-SEVPAHJMSA-N
• XLogP: 2.48
• TPSA: 267.71 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.23
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride (CID 159866553) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H]2C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C.Cl.Cl.

What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is UUTNTSJJCPCREU-SEVPAHJMSA-N. The full InChI is InChI=1S/C55H81N9O10.2ClH/c1-30(56-9)47(68)61-45(54(3,4)5)52(73)63-28-32(25-40(63)49(70)59-38-23-15-19-33-17-11-13-21-36(33)38)26-42(65)43(66)44(67)51(72)58-35-27-41(50(71)60-39-24-16-20-34-18-12-14-22-37(34)39)64(29-35)53(74)46(55(6,7)8)62-48(69)31(2)57-10;;/h11-14,17-18,21-22,30-32,35,38-41,43-46,56-57,66-67H,15-16,19-20,23-29H2,1-10H3,(H,58,72)(H,59,70)(H,60,71)(H,61,68)(H,62,69);2*1H/t30-,31-,32+,35-,38+,39+,40-,41-,43-,44+,45+,46+;;/m0../s1.

What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride?

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1101.23 g/mol, XLogP of 2.48, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(3R,4R)-5-[[(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]amino]-3,4-dihydroxy-2,5-dioxopentyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 159866553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).