diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride

C28H35ClN4O5 — CID 160715436

IUPACdiaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride
SMILESC=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.[Cl-]
InChIInChI=1S/C28H34N4O5.ClH/c1-3-9-24(27(35)36-2)32-26(34)18(10-8-15-31-28(29)30)16-25(33)37-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23;/h3-7,11-14,18,23-24H,1,8-10,15-17H2,2H3,(H,32,34)(H4,29,30,31);1H/t18-,24-;/m0./s1
InChIKeyJKCFBERSRCWRKV-GZAZCRCBSA-N
MW543.06 g/mol
LogP-2.28
Rot. Bonds13

About diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride

diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride (PubChem CID 160715436) has the molecular formula C28H35ClN4O5 and a molecular weight of 543.06 g/mol. Its IUPAC name is diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride.

Molecular Properties

Compound Namediaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride
PubChem CID160715436
Molecular FormulaC28H35ClN4O5
Molecular Weight543.06 g/mol
Exact Mass542.23
IUPAC Namediaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride
SMILESC=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.[Cl-]
InChIInChI=1S/C28H34N4O5.ClH/c1-3-9-24(27(35)36-2)32-26(34)18(10-8-15-31-28(29)30)16-25(33)37-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23;/h3-7,11-14,18,23-24H,1,8-10,15-17H2,2H3,(H,32,34)(H4,29,30,31);1H/t18-,24-;/m0./s1
InChIKeyJKCFBERSRCWRKV-GZAZCRCBSA-N
XLogP-2.28
TPSA147.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 10569941
9H-fluoren-9-ylmethyl (3S)-6-[[amino-[[2,3,5,6-tetramethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylamino]methylidene]amino]-3-[[(2R)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]hexanoate
CID 58560250
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
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
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid
CID 161001822
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-[[4-oxo-3-(prop-2-enoxycarbonylamino)pentyl]sulfanylmethyl]butanoic acid
CID 161228927
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)hex-5-enoic acid
CID 53444995
CID 101120722
CID 101120722

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride?
The IUPAC name of diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride (CID 160715436) is diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride.
What is the SMILES notation for diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride?
The canonical SMILES for diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride is C=CC[C@H](NC(=O)[C@@H](CCC[NH+]=C(N)N)CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.[Cl-].
What is the InChIKey of diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride?
The InChIKey is JKCFBERSRCWRKV-GZAZCRCBSA-N. The full InChI is InChI=1S/C28H34N4O5.ClH/c1-3-9-24(27(35)36-2)32-26(34)18(10-8-15-31-28(29)30)16-25(33)37-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23;/h3-7,11-14,18,23-24H,1,8-10,15-17H2,2H3,(H,32,34)(H4,29,30,31);1H/t18-,24-;/m0./s1.
What are the key properties of diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride?
diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride has a molecular weight of 543.06 g/mol, XLogP of -2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(4S)-6-(9H-fluoren-9-ylmethoxy)-4-[[(2S)-1-methoxy-1-oxopent-4-en-2-yl]carbamoyl]-6-oxohexyl]azanium chloride is sourced from PubChem (CID 160715436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).