tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C64H88N12O13 — CID 159822642

About tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159822642) has the molecular formula C64H88N12O13 and a molecular weight of 1233.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159822642
• Molecular Formula: C64H88N12O13
• Molecular Weight: 1233.48 g/mol
• Exact Mass: 1232.66
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C64H88N12O13/c1-35(2)51(73-60(84)88-62(5,6)7)55(81)75-29-15-21-45(75)47(77)31-37(17-13-27-69-58(65)66)53(79)71-39-23-25-43-49(33-39)86-50-34-40(24-26-44(50)64(43)42-20-12-11-19-41(42)57(83)87-64)72-54(80)38(18-14-28-70-59(67)68)32-48(78)46-22-16-30-76(46)56(82)52(36(3)4)74-61(85)89-63(8,9)10/h11-12,19-20,23-26,33-38,45-46,51-52H,13-18,21-22,27-32H2,1-10H3,(H,71,79)(H,72,80)(H,73,84)(H,74,85)(H4,65,66,69)(H4,67,68,70)/t37-,38-,45+,46+,51+,52+/m1/s1
• InChIKey: NMLATJCGIMNZKQ-HUIIIGSUSA-N
• XLogP: 6.47
• TPSA: 373.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1233.48
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159822642) is tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)C[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NMLATJCGIMNZKQ-HUIIIGSUSA-N. The full InChI is InChI=1S/C64H88N12O13/c1-35(2)51(73-60(84)88-62(5,6)7)55(81)75-29-15-21-45(75)47(77)31-37(17-13-27-69-58(65)66)53(79)71-39-23-25-43-49(33-39)86-50-34-40(24-26-44(50)64(43)42-20-12-11-19-41(42)57(83)87-64)72-54(80)38(18-14-28-70-59(67)68)32-48(78)46-22-16-30-76(46)56(82)52(36(3)4)74-61(85)89-63(8,9)10/h11-12,19-20,23-26,33-38,45-46,51-52H,13-18,21-22,27-32H2,1-10H3,(H,71,79)(H,72,80)(H,73,84)(H,74,85)(H4,65,66,69)(H4,67,68,70)/t37-,38-,45+,46+,51+,52+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1233.48 g/mol, XLogP of 6.47, 24 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[(3R)-6-(diaminomethylideneamino)-3-[[6'-[[(2R)-5-(diaminomethylideneamino)-2-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]pentanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]carbamoyl]hexanoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159822642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).