tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate

C27H37N7O7 — CID 58607066

IUPACtert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
SMILES[H]/N=C(\N)c1cccc(C[C@@](CCC(=O)OC(C)(C)C)(NC(=O)OC)C(=O)NCC(=O)NCc2ccc(/C(N)=N/[H])o2)c1
InChIInChI=1S/C27H37N7O7/c1-26(2,3)41-21(36)10-11-27(34-25(38)39-4,13-16-6-5-7-17(12-16)22(28)29)24(37)33-15-20(35)32-14-18-8-9-19(40-18)23(30)31/h5-9,12H,10-11,13-15H2,1-4H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,37)(H,34,38)/t27-/m1/s1
InChIKeyVFQBZXRKAWIGKW-HHHXNRCGSA-N
MW571.64 g/mol
LogP1.04
Rot. Bonds13

About tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate

tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate (PubChem CID 58607066) has the molecular formula C27H37N7O7 and a molecular weight of 571.64 g/mol. Its IUPAC name is tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
PubChem CID58607066
Molecular FormulaC27H37N7O7
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Nametert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate
SMILES[H]/N=C(\N)c1cccc(C[C@@](CCC(=O)OC(C)(C)C)(NC(=O)OC)C(=O)NCC(=O)NCc2ccc(/C(N)=N/[H])o2)c1
InChIInChI=1S/C27H37N7O7/c1-26(2,3)41-21(36)10-11-27(34-25(38)39-4,13-16-6-5-7-17(12-16)22(28)29)24(37)33-15-20(35)32-14-18-8-9-19(40-18)23(30)31/h5-9,12H,10-11,13-15H2,1-4H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,37)(H,34,38)/t27-/m1/s1
InChIKeyVFQBZXRKAWIGKW-HHHXNRCGSA-N
XLogP1.04
TPSA235.71 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 51.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[3-(diaminomethylideneamino)phenyl]methylamino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 121399714
4-[(3-carbamimidoylphenyl)methyl]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-(methoxycarbonylamino)-5-oxopentanoic acid
CID 10196322
(6-carbamimidoylnaphthalen-2-yl) 5-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]methyl]furan-2-carboxylate
CID 22398771
methyl N-[2-benzyl-1-[[2-[(5-carbamimidoylthiophen-2-yl)methylamino]-2-oxoethyl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 21019801
tert-butyl N-[(2R)-1-[[2-[(3-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 10163045
(6-carbamimidoylnaphthalen-2-yl) 5-[[[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoyl]amino]methyl]furan-2-carboxylate;hydrochloride
CID 70043875
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
tert-butyl 4-[[2-[(5-cyanothiophen-2-yl)methylamino]-2-oxoethyl]amino]-3-[(3-isocyanophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 21019809
methyl 4-[[2-[(2-amino-4-pyridinyl)methylamino]-2-oxoethyl]carbamoyl]-4-(methoxycarbonylamino)-6-phenylhexanoate
CID 10345282
4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
CID 22398800
[(2R)-2-[(3-cyanophenyl)methyl]-2-(methoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-methylcarbamic acid
CID 69483959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate (CID 58607066) is tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate is [H]/N=C(\N)c1cccc(C[C@@](CCC(=O)OC(C)(C)C)(NC(=O)OC)C(=O)NCC(=O)NCc2ccc(/C(N)=N/[H])o2)c1.
What is the InChIKey of tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate?
The InChIKey is VFQBZXRKAWIGKW-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H37N7O7/c1-26(2,3)41-21(36)10-11-27(34-25(38)39-4,13-16-6-5-7-17(12-16)22(28)29)24(37)33-15-20(35)32-14-18-8-9-19(40-18)23(30)31/h5-9,12H,10-11,13-15H2,1-4H3,(H3,28,29)(H3,30,31)(H,32,35)(H,33,37)(H,34,38)/t27-/m1/s1.
What are the key properties of tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate?
tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate has a molecular weight of 571.64 g/mol, XLogP of 1.04, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-5-[[2-[(5-carbamimidoylfuran-2-yl)methylamino]-2-oxoethyl]amino]-4-[(3-carbamimidoylphenyl)methyl]-4-(methoxycarbonylamino)-5-oxopentanoate is sourced from PubChem (CID 58607066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).