2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine

C20H30ClN5O3 — CID 87992105

IUPAC2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine
SMILESNC(N)=NCCC[C@H](NCCCC(=O)[C@H](N)Cc1ccccc1)C(=O)C(=O)CCl
InChIInChI=1S/C20H30ClN5O3/c21-13-18(28)19(29)16(8-4-11-26-20(23)24)25-10-5-9-17(27)15(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,25H,4-5,8-13,22H2,(H4,23,24,26)/t15-,16+/m1/s1
InChIKeyTWYKFVSQXHCFQS-CVEARBPZSA-N
MW423.95 g/mol
LogP0.29
Rot. Bonds15

About 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine

2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine (PubChem CID 87992105) has the molecular formula C20H30ClN5O3 and a molecular weight of 423.95 g/mol. Its IUPAC name is 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine
PubChem CID87992105
Molecular FormulaC20H30ClN5O3
Molecular Weight423.95 g/mol
Exact Mass423.20
IUPAC Name2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine
SMILESNC(N)=NCCC[C@H](NCCCC(=O)[C@H](N)Cc1ccccc1)C(=O)C(=O)CCl
InChIInChI=1S/C20H30ClN5O3/c21-13-18(28)19(29)16(8-4-11-26-20(23)24)25-10-5-9-17(27)15(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,25H,4-5,8-13,22H2,(H4,23,24,26)/t15-,16+/m1/s1
InChIKeyTWYKFVSQXHCFQS-CVEARBPZSA-N
XLogP0.29
TPSA153.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(4S)-1-chloro-7-(diaminomethylideneamino)-2,3-dioxoheptan-4-yl]pyrrolidine-2-carboxamide
CID 22844432
(2S)-2-amino-N-[(4S,10S)-10-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6,8-dichloro-1,13-bis(diaminomethylideneamino)-5,7,9-trioxotridecan-4-yl]-3-phenylpropanamide
CID 87695707
(2S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 89117809
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 71351186
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175739481
2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid
CID 175717350
3-amino-4-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18219392
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264478
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10205893
acetyl chloride;2-amino-5-(diaminomethylideneamino)pentanoic acid;bis(2-amino-3-phenylpropanoic acid)
CID 174364959

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine?
The IUPAC name of 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine (CID 87992105) is 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine?
The canonical SMILES for 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine is NC(N)=NCCC[C@H](NCCCC(=O)[C@H](N)Cc1ccccc1)C(=O)C(=O)CCl.
What is the InChIKey of 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine?
The InChIKey is TWYKFVSQXHCFQS-CVEARBPZSA-N. The full InChI is InChI=1S/C20H30ClN5O3/c21-13-18(28)19(29)16(8-4-11-26-20(23)24)25-10-5-9-17(27)15(22)12-14-6-2-1-3-7-14/h1-3,6-7,15-16,25H,4-5,8-13,22H2,(H4,23,24,26)/t15-,16+/m1/s1.
What are the key properties of 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine?
2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine has a molecular weight of 423.95 g/mol, XLogP of 0.29, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[[(5R)-5-amino-4-oxo-6-phenylhexyl]amino]-7-chloro-5,6-dioxoheptyl]guanidine is sourced from PubChem (CID 87992105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).