[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

C69H99N11O15S — CID 123781422

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 123781422) has the molecular formula C69H99N11O15S and a molecular weight of 1354.68 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 123781422
• Molecular Formula: C69H99N11O15S
• Molecular Weight: 1354.68 g/mol
• Exact Mass: 1353.70
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCCOC(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C1CCCCN1C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)CC)c1nc(C(=O)NC2Cc3ccc(O)cc3C(C(=O)OC)C2)cs1
• InChI: InChI=1S/C69H99N11O15S/c1-10-31-78(54(41(4)5)38-55(94-34-11-2)65-75-52(40-96-65)62(86)73-47-35-45-24-27-48(81)37-49(45)50(36-47)67(90)93-9)66(89)60(43(8)12-3)77-63(87)53-20-15-17-32-79(53)69(92)95-39-44-22-25-46(26-23-44)72-61(85)51(19-18-30-71-68(70)91)74-64(88)59(42(6)7)76-56(82)21-14-13-16-33-80-57(83)28-29-58(80)84/h22-29,37,40-43,47,50-51,53-55,59-60,81H,10-21,30-36,38-39H2,1-9H3,(H,72,85)(H,73,86)(H,74,88)(H,76,82)(H,77,87)(H3,70,71,91)
• InChIKey: XIBLJKSMFOQPNW-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 356.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1354.68
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 123781422) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is CCCOC(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C1CCCCN1C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1)C(C)CC)c1nc(C(=O)NC2Cc3ccc(O)cc3C(C(=O)OC)C2)cs1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is XIBLJKSMFOQPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H99N11O15S/c1-10-31-78(54(41(4)5)38-55(94-34-11-2)65-75-52(40-96-65)62(86)73-47-35-45-24-27-48(81)37-49(45)50(36-47)67(90)93-9)66(89)60(43(8)12-3)77-63(87)53-20-15-17-32-79(53)69(92)95-39-44-22-25-46(26-23-44)72-61(85)51(19-18-30-71-68(70)91)74-64(88)59(42(6)7)76-56(82)21-14-13-16-33-80-57(83)28-29-58(80)84/h22-29,37,40-43,47,50-51,53-55,59-60,81H,10-21,30-36,38-39H2,1-9H3,(H,72,85)(H,73,86)(H,74,88)(H,76,82)(H,77,87)(H3,70,71,91).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 1354.68 g/mol, XLogP of 7.19, 36 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-[[1-[[1-[4-[(6-hydroxy-4-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methyl-1-propoxypentan-3-yl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 123781422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).