[4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

C59H85N15O24S — CID 167279501

About [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (PubChem CID 167279501) has the molecular formula C59H85N15O24S and a molecular weight of 1420.48 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
• PubChem CID: 167279501
• Molecular Formula: C59H85N15O24S
• Molecular Weight: 1420.48 g/mol
• Exact Mass: 1419.56
• IUPAC Name: [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)OCCN(CCOC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(=O)OCCOCCNS(=O)(=O)NC(=O)OCCCNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C59H85N15O24S/c1-39(75)97-37-41-12-16-43(17-13-41)68-52(82)45(9-6-22-63-54(60)84)70-48(78)35-65-56(86)94-31-27-73(28-32-95-57(87)66-36-49(79)71-46(10-7-23-64-55(61)85)53(83)69-44-18-14-42(15-19-44)38-98-40(2)76)59(89)96-34-33-92-30-25-67-99(90,91)72-58(88)93-29-8-24-62-47(77)11-4-3-5-26-74-50(80)20-21-51(74)81/h12-21,45-46,67H,3-11,22-38H2,1-2H3,(H,62,77)(H,65,86)(H,66,87)(H,68,82)(H,69,83)(H,70,78)(H,71,79)(H,72,88)(H3,60,63,84)(H3,61,64,85)/t45-,46-/m0/s1
• InChIKey: FVCMXHRXOVMTPO-ZYBCLOSLSA-N
• XLogP: -1.28
• TPSA: 545.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 46
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1420.48
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate (CID 167279501) is [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)OCCN(CCOC(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(=O)OCCOCCNS(=O)(=O)NC(=O)OCCCNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

The InChIKey is FVCMXHRXOVMTPO-ZYBCLOSLSA-N. The full InChI is InChI=1S/C59H85N15O24S/c1-39(75)97-37-41-12-16-43(17-13-41)68-52(82)45(9-6-22-63-54(60)84)70-48(78)35-65-56(86)94-31-27-73(28-32-95-57(87)66-36-49(79)71-46(10-7-23-64-55(61)85)53(83)69-44-18-14-42(15-19-44)38-98-40(2)76)59(89)96-34-33-92-30-25-67-99(90,91)72-58(88)93-29-8-24-62-47(77)11-4-3-5-26-74-50(80)20-21-51(74)81/h12-21,45-46,67H,3-11,22-38H2,1-2H3,(H,62,77)(H,65,86)(H,66,87)(H,68,82)(H,69,83)(H,70,78)(H,71,79)(H,72,88)(H3,60,63,84)(H3,61,64,85)/t45-,46-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate?

[4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 1420.48 g/mol, XLogP of -1.28, 46 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 167279501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).