[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate

C52H59N7O12 — CID 170917353

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate (PubChem CID 170917353) has the molecular formula C52H59N7O12 and a molecular weight of 974.08 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate
• PubChem CID: 170917353
• Molecular Formula: C52H59N7O12
• Molecular Weight: 974.08 g/mol
• Exact Mass: 973.42
• IUPAC Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate
• SMILES: C#CCCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C(C)C
• InChI: InChI=1S/C52H59N7O12/c1-4-5-8-13-44(62)59-45(31(2)3)48(65)58-41(12-11-26-55-50(53)67)47(64)57-34-17-14-32(15-18-34)30-69-51(68)56-25-10-7-6-9-24-54-46(63)33-16-21-38-37(27-33)49(66)71-52(38)39-22-19-35(60)28-42(39)70-43-29-36(61)20-23-40(43)52/h1,14-23,27-29,31,41,45,60-61H,5-13,24-26,30H2,2-3H3,(H,54,63)(H,56,68)(H,57,64)(H,58,65)(H,59,62)(H3,53,55,67)/t41-,45-/m1/s1
• InChIKey: PNRHLHCAGKYWLN-DTDSPBSJSA-N
• XLogP: 5.70
• TPSA: 285.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	974.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate?

The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate (CID 170917353) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate.

What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate?

The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate is C#CCCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1)C(C)C.

What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate?

The InChIKey is PNRHLHCAGKYWLN-DTDSPBSJSA-N. The full InChI is InChI=1S/C52H59N7O12/c1-4-5-8-13-44(62)59-45(31(2)3)48(65)58-41(12-11-26-55-50(53)67)47(64)57-34-17-14-32(15-18-34)30-69-51(68)56-25-10-7-6-9-24-54-46(63)33-16-21-38-37(27-33)49(66)71-52(38)39-22-19-35(60)28-42(39)70-43-29-36(61)20-23-40(43)52/h1,14-23,27-29,31,41,45,60-61H,5-13,24-26,30H2,2-3H3,(H,54,63)(H,56,68)(H,57,64)(H,58,65)(H,59,62)(H3,53,55,67)/t41-,45-/m1/s1.

What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate?

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate has a molecular weight of 974.08 g/mol, XLogP of 5.70, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-(hex-5-ynoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexyl]carbamate is sourced from PubChem (CID 170917353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).