diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride

C34H40ClN5O6 — CID 140532342

IUPACdiaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride
SMILESC=CCOc1ccc(C[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.[Cl-]
InChIInChI=1S/C34H39N5O6.ClH/c1-3-19-44-23-16-14-22(15-17-23)20-30(32(41)43-2)38-31(40)29(13-8-18-37-33(35)36)39-34(42)45-21-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28;/h3-7,9-12,14-17,28-30H,1,8,13,18-21H2,2H3,(H,38,40)(H,39,42)(H4,35,36,37);1H/t29-,30-;/m0./s1
InChIKeyYGVYFPZQPUHQSH-PNHSAAKESA-N
MW650.18 g/mol
LogP-1.50
Rot. Bonds15

About diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride

diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride (PubChem CID 140532342) has the molecular formula C34H40ClN5O6 and a molecular weight of 650.18 g/mol. Its IUPAC name is diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride
PubChem CID140532342
Molecular FormulaC34H40ClN5O6
Molecular Weight650.18 g/mol
Exact Mass649.27
IUPAC Namediaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride
SMILESC=CCOc1ccc(C[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.[Cl-]
InChIInChI=1S/C34H39N5O6.ClH/c1-3-19-44-23-16-14-22(15-17-23)20-30(32(41)43-2)38-31(40)29(13-8-18-37-33(35)36)39-34(42)45-21-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28;/h3-7,9-12,14-17,28-30H,1,8,13,18-21H2,2H3,(H,38,40)(H,39,42)(H4,35,36,37);1H/t29-,30-;/m0./s1
InChIKeyYGVYFPZQPUHQSH-PNHSAAKESA-N
XLogP-1.50
TPSA168.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.18
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983500
methyl 2-[[(2R)-2-[(1-methyl-9H-fluoren-9-yl)methoxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 143260006
prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)propanoate
CID 102532078
diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride
CID 160715436
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
diaminomethylidene-[(5R,8S)-8-(methoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-7-oxo-9-(4-prop-2-enoxyphenyl)nonyl]azanium chloride
CID 158572545
[(4R)-4-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-azaniumylhexanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-phenylmethoxypent-4-en-2-yl]amino]pentyl]-(diaminomethylidene)azanium chloride
CID 140532350
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
methyl (2S)-3-(2-ethenyl-4-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 118347432
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87445918
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(4-prop-2-enoxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-prop-2-enoxyphenyl)propanoate;hydrochloride
CID 11983521

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride?
The IUPAC name of diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride (CID 140532342) is diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride.
What is the SMILES notation for diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride?
The canonical SMILES for diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride is C=CCOc1ccc(C[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC)cc1.[Cl-].
What is the InChIKey of diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride?
The InChIKey is YGVYFPZQPUHQSH-PNHSAAKESA-N. The full InChI is InChI=1S/C34H39N5O6.ClH/c1-3-19-44-23-16-14-22(15-17-23)20-30(32(41)43-2)38-31(40)29(13-8-18-37-33(35)36)39-34(42)45-21-28-26-11-6-4-9-24(26)25-10-5-7-12-27(25)28;/h3-7,9-12,14-17,28-30H,1,8,13,18-21H2,2H3,(H,38,40)(H,39,42)(H4,35,36,37);1H/t29-,30-;/m0./s1.
What are the key properties of diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride?
diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride has a molecular weight of 650.18 g/mol, XLogP of -1.50, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-methoxy-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]amino]-5-oxopentyl]azanium chloride is sourced from PubChem (CID 140532342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).