(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

C25H39N5O3S — CID 50917218

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C19H25NOS.C6H14N4O2/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;7-4(5(11)12)2-1-3-10-6(8)9/h3-7,13,16,21H,2,8-12,14H2,1H3;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t16-;4-/m00/s1
InChIKeyJDAXROLKEQZOOQ-FURPCPQMSA-N
MW489.69 g/mol
LogP2.72
Rot. Bonds11

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 50917218) has the molecular formula C25H39N5O3S and a molecular weight of 489.69 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID50917218
Molecular FormulaC25H39N5O3S
Molecular Weight489.69 g/mol
Exact Mass489.28
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESCCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C19H25NOS.C6H14N4O2/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;7-4(5(11)12)2-1-3-10-6(8)9/h3-7,13,16,21H,2,8-12,14H2,1H3;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t16-;4-/m00/s1
InChIKeyJDAXROLKEQZOOQ-FURPCPQMSA-N
XLogP2.72
TPSA151.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 52.72
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 50917218) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol is CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is JDAXROLKEQZOOQ-FURPCPQMSA-N. The full InChI is InChI=1S/C19H25NOS.C6H14N4O2/c1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;7-4(5(11)12)2-1-3-10-6(8)9/h3-7,13,16,21H,2,8-12,14H2,1H3;4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t16-;4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 489.69 g/mol, XLogP of 2.72, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 50917218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).