5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C41H67N13O17S — CID 139586453

About 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 139586453) has the molecular formula C41H67N13O17S and a molecular weight of 1046.13 g/mol. Its IUPAC name is 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 139586453
• Molecular Formula: C41H67N13O17S
• Molecular Weight: 1046.13 g/mol
• Exact Mass: 1045.45
• IUPAC Name: 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@H](O)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N1CCCC1C(N)=O
• InChI: InChI=1S/C41H67N13O17S/c1-17(55)30(44)39(69)48-21(9-11-29(61)62)35(65)52-32(19(3)57)41(71)54-13-5-7-25(54)38(68)47-20(8-10-26(42)58)34(64)50-23(16-72)37(67)49-22(14-27(43)59)36(66)51-31(18(2)56)40(70)46-15-28(60)53-12-4-6-24(53)33(45)63/h17-25,30-32,55-57,72H,4-16,44H2,1-3H3,(H2,42,58)(H2,43,59)(H2,45,63)(H,46,70)(H,47,68)(H,48,69)(H,49,67)(H,50,64)(H,51,66)(H,52,65)(H,61,62)/t17-,18+,19-,20?,21?,22?,23?,24?,25?,30?,31?,32?/m1/s1
• InChIKey: VQUWZPAMNLOCKJ-CMMHUCOGSA-N
• XLogP: -9.12
• TPSA: 497.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.13
LogP ≤ 5	-9.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 139586453) is 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is C[C@H](O)C(NC(=O)C(CC(N)=O)NC(=O)C(CS)NC(=O)C(CCC(N)=O)NC(=O)C1CCCN1C(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)[C@@H](C)O)[C@@H](C)O)C(=O)NCC(=O)N1CCCC1C(N)=O.

What is the InChIKey of 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is VQUWZPAMNLOCKJ-CMMHUCOGSA-N. The full InChI is InChI=1S/C41H67N13O17S/c1-17(55)30(44)39(69)48-21(9-11-29(61)62)35(65)52-32(19(3)57)41(71)54-13-5-7-25(54)38(68)47-20(8-10-26(42)58)34(64)50-23(16-72)37(67)49-22(14-27(43)59)36(66)51-31(18(2)56)40(70)46-15-28(60)53-12-4-6-24(53)33(45)63/h17-25,30-32,55-57,72H,4-16,44H2,1-3H3,(H2,42,58)(H2,43,59)(H2,45,63)(H,46,70)(H,47,68)(H,48,69)(H,49,67)(H,50,64)(H,51,66)(H,52,65)(H,61,62)/t17-,18+,19-,20?,21?,22?,23?,24?,25?,30?,31?,32?/m1/s1.

What are the key properties of 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1046.13 g/mol, XLogP of -9.12, 29 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3R)-1-[2-[[5-amino-1-[[1-[[4-amino-1-[[(3S)-1-[[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 139586453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).