[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate

C24H35N7O6 — CID 57051253

IUPAC[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)[C@H](C)NC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(=O)N3CCN(C)CC3)cc2)C1=O
InChIInChI=1S/C24H35N7O6/c1-4-15-36-22(33)16(2)26-23(34)27-19-9-10-31(21(19)32)18-7-5-17(6-8-18)20(25)28-37-24(35)30-13-11-29(3)12-14-30/h5-8,16,19H,4,9-15H2,1-3H3,(H2,25,28)(H2,26,27,34)/t16-,19-/m0/s1
InChIKeyQFICGRHUWKNNSW-LPHOPBHVSA-N
MW517.59 g/mol
LogP0.44
Rot. Bonds8

About [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate

[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate (PubChem CID 57051253) has the molecular formula C24H35N7O6 and a molecular weight of 517.59 g/mol. Its IUPAC name is [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
PubChem CID57051253
Molecular FormulaC24H35N7O6
Molecular Weight517.59 g/mol
Exact Mass517.26
IUPAC Name[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate
SMILESCCCOC(=O)[C@H](C)NC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(=O)N3CCN(C)CC3)cc2)C1=O
InChIInChI=1S/C24H35N7O6/c1-4-15-36-22(33)16(2)26-23(34)27-19-9-10-31(21(19)32)18-7-5-17(6-8-18)20(25)28-37-24(35)30-13-11-29(3)12-14-30/h5-8,16,19H,4,9-15H2,1-3H3,(H2,25,28)(H2,26,27,34)/t16-,19-/m0/s1
InChIKeyQFICGRHUWKNNSW-LPHOPBHVSA-N
XLogP0.44
TPSA158.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-{[3-(4-Carbamimidoyl-phenyl)-1-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]decane-8-carbonyl]-amino}-propionic acid
CID 11384491
2-Butoxycarbonylamino-5-[3-(4-carbamimidoyl-phenyl)-1-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-8-yl]-5-oxo-pentanoic acid
CID 11756777
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-[1-(4-morpholin-4-yl-phenyl)-ethyl]-acetamide
CID 44347973
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2R)-2-[[4-(N'-hydroxycarbamimidoyl)phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
CID 73265289
ethyl 2-[[(1R)-1-cyclohexyl-2-[(2S)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-methylcarbamoyl]azetidin-1-yl]-2-oxoethyl]amino]acetate
CID 118690738
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CID 9950809
2-(Butoxycarbonylamino)-5-[3-(4-carbamimidoylphenyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-5-oxopentanoic acid
CID 49823749
ethyl 2-[4-[[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44317727
ethyl 2-[4-[[3-[4-[(E)-N'-methoxycarbonylcarbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 44317738

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate (CID 57051253) is [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate is CCCOC(=O)[C@H](C)NC(=O)N[C@H]1CCN(c2ccc(C(N)=NOC(=O)N3CCN(C)CC3)cc2)C1=O.
What is the InChIKey of [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
The InChIKey is QFICGRHUWKNNSW-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H35N7O6/c1-4-15-36-22(33)16(2)26-23(34)27-19-9-10-31(21(19)32)18-7-5-17(6-8-18)20(25)28-37-24(35)30-13-11-29(3)12-14-30/h5-8,16,19H,4,9-15H2,1-3H3,(H2,25,28)(H2,26,27,34)/t16-,19-/m0/s1.
What are the key properties of [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate?
[[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate has a molecular weight of 517.59 g/mol, XLogP of 0.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[(3S)-2-oxo-3-[[(2S)-1-oxo-1-propoxypropan-2-yl]carbamoylamino]pyrrolidin-1-yl]phenyl]methylidene]amino] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 57051253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).