(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

C53H62N8O11S — CID 102033969

About (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (PubChem CID 102033969) has the molecular formula C53H62N8O11S and a molecular weight of 1019.19 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 102033969
• Molecular Formula: C53H62N8O11S
• Molecular Weight: 1019.19 g/mol
• Exact Mass: 1018.43
• IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(N)=O
• InChI: InChI=1S/C53H62N8O11S/c1-30(2)24-41(50(69)61-23-11-14-42(61)49(68)57-31(3)47(66)56-29-45(54)64)60-48(67)40(25-32-12-7-6-8-13-32)59-46(65)15-9-4-5-10-22-55-52(73)58-33-16-19-37-36(26-33)51(70)72-53(37)38-20-17-34(62)27-43(38)71-44-28-35(63)18-21-39(44)53/h6-8,12-13,16-21,26-28,30-31,40-42,62-63H,4-5,9-11,14-15,22-25,29H2,1-3H3,(H2,54,64)(H,56,66)(H,57,68)(H,59,65)(H,60,67)(H2,55,58,73)/t31-,40-,41-,42-/m0/s1
• InChIKey: QLNANFQRJUCZFY-GTMPGULDSA-N
• XLogP: 4.26
• TPSA: 279.85 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.19
LogP ≤ 5	4.26
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide (CID 102033969) is (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)NCC(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QLNANFQRJUCZFY-GTMPGULDSA-N. The full InChI is InChI=1S/C53H62N8O11S/c1-30(2)24-41(50(69)61-23-11-14-42(61)49(68)57-31(3)47(66)56-29-45(54)64)60-48(67)40(25-32-12-7-6-8-13-32)59-46(65)15-9-4-5-10-22-55-52(73)58-33-16-19-37-36(26-33)51(70)72-53(37)38-20-17-34(62)27-43(38)71-44-28-35(63)18-21-39(44)53/h6-8,12-13,16-21,26-28,30-31,40-42,62-63H,4-5,9-11,14-15,22-25,29H2,1-3H3,(H2,54,64)(H,56,66)(H,57,68)(H,59,65)(H,60,67)(H2,55,58,73)/t31-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1019.19 g/mol, XLogP of 4.26, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-2-[7-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]heptanoylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 102033969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).