methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate

C16H29N5O5 — CID 59897247

IUPACmethyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate
SMILESCCN(CC)C(=O)C(NC(C)=O)C1C[C@@](O)(C(=O)OC)CC1N=C(N)N
InChIInChI=1S/C16H29N5O5/c1-5-21(6-2)13(23)12(19-9(3)22)10-7-16(25,14(24)26-4)8-11(10)20-15(17)18/h10-12,25H,5-8H2,1-4H3,(H,19,22)(H4,17,18,20)/t10?,11?,12?,16-/m0/s1
InChIKeyRDEPSZIJYNPVRJ-JPXVRXATSA-N
MW371.44 g/mol
LogP-1.68
Rot. Bonds7

About methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate

methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate (PubChem CID 59897247) has the molecular formula C16H29N5O5 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate
PubChem CID59897247
Molecular FormulaC16H29N5O5
Molecular Weight371.44 g/mol
Exact Mass371.22
IUPAC Namemethyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate
SMILESCCN(CC)C(=O)C(NC(C)=O)C1C[C@@](O)(C(=O)OC)CC1N=C(N)N
InChIInChI=1S/C16H29N5O5/c1-5-21(6-2)13(23)12(19-9(3)22)10-7-16(25,14(24)26-4)8-11(10)20-15(17)18/h10-12,25H,5-8H2,1-4H3,(H,19,22)(H4,17,18,20)/t10?,11?,12?,16-/m0/s1
InChIKeyRDEPSZIJYNPVRJ-JPXVRXATSA-N
XLogP-1.68
TPSA160.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate (CID 59897247) is methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate is CCN(CC)C(=O)C(NC(C)=O)C1C[C@@](O)(C(=O)OC)CC1N=C(N)N.
What is the InChIKey of methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate?
The InChIKey is RDEPSZIJYNPVRJ-JPXVRXATSA-N. The full InChI is InChI=1S/C16H29N5O5/c1-5-21(6-2)13(23)12(19-9(3)22)10-7-16(25,14(24)26-4)8-11(10)20-15(17)18/h10-12,25H,5-8H2,1-4H3,(H,19,22)(H4,17,18,20)/t10?,11?,12?,16-/m0/s1.
What are the key properties of methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate?
methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of -1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-3-[1-acetamido-2-(diethylamino)-2-oxoethyl]-4-(diaminomethylideneamino)-1-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 59897247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).