tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate

C44H58N8O14 — CID 175647845

About tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate

tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate (PubChem CID 175647845) has the molecular formula C44H58N8O14 and a molecular weight of 922.99 g/mol. Its IUPAC name is tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
• PubChem CID: 175647845
• Molecular Formula: C44H58N8O14
• Molecular Weight: 922.99 g/mol
• Exact Mass: 922.41
• IUPAC Name: tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C44H58N8O14/c1-27(2)38(50-40(58)33(20-23-37(56)66-44(3,4)5)48-34(53)11-7-6-8-25-51-35(54)21-22-36(51)55)41(59)49-32(10-9-24-46-42(45)60)39(57)47-29-14-12-28(13-15-29)26-64-43(61)65-31-18-16-30(17-19-31)52(62)63/h12-19,21-22,27,32-33,38H,6-11,20,23-26H2,1-5H3,(H,47,57)(H,48,53)(H,49,59)(H,50,58)(H3,45,46,60)/t32?,33-,38-/m0/s1
• InChIKey: UJICYQBIZIUXJN-FJLIVAQUSA-N
• XLogP: 3.42
• TPSA: 313.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.99
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate (CID 175647845) is tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate is CC(C)[C@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate?

The InChIKey is UJICYQBIZIUXJN-FJLIVAQUSA-N. The full InChI is InChI=1S/C44H58N8O14/c1-27(2)38(50-40(58)33(20-23-37(56)66-44(3,4)5)48-34(53)11-7-6-8-25-51-35(54)21-22-36(51)55)41(59)49-32(10-9-24-46-42(45)60)39(57)47-29-14-12-28(13-15-29)26-64-43(61)65-31-18-16-30(17-19-31)52(62)63/h12-19,21-22,27,32-33,38H,6-11,20,23-26H2,1-5H3,(H,47,57)(H,48,53)(H,49,59)(H,50,58)(H3,45,46,60)/t32?,33-,38-/m0/s1.

What are the key properties of tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate?

tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate has a molecular weight of 922.99 g/mol, XLogP of 3.42, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[[(2S)-1-[[5-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-5-oxopentanoate is sourced from PubChem (CID 175647845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).