(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C21H42N10O3 — CID 175751522

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C21H42N10O3/c1-13(18(33)31-15(17(22)32)9-5-11-27-20(23)24)29-19(34)16(10-6-12-28-21(25)26)30-14-7-3-2-4-8-14/h13-16,30H,2-12H2,1H3,(H2,22,32)(H,29,34)(H,31,33)(H4,23,24,27)(H4,25,26,28)/t13-,15-,16-/m0/s1
InChIKeyFWIZVOJTCHNIDX-BPUTZDHNSA-N
MW482.63 g/mol
LogP-2.14
Rot. Bonds15

About (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 175751522) has the molecular formula C21H42N10O3 and a molecular weight of 482.63 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID175751522
Molecular FormulaC21H42N10O3
Molecular Weight482.63 g/mol
Exact Mass482.34
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C21H42N10O3/c1-13(18(33)31-15(17(22)32)9-5-11-27-20(23)24)29-19(34)16(10-6-12-28-21(25)26)30-14-7-3-2-4-8-14/h13-16,30H,2-12H2,1H3,(H2,22,32)(H,29,34)(H,31,33)(H4,23,24,27)(H4,25,26,28)/t13-,15-,16-/m0/s1
InChIKeyFWIZVOJTCHNIDX-BPUTZDHNSA-N
XLogP-2.14
TPSA242.12 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 5-2.14
H-Bond Donors ≤ 58
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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Related Compounds

(2R)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 174965044
(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10741719
5-(diaminomethylideneamino)-2-[2-[5-(diaminomethylideneamino)pentanoylamino]propanoylamino]pentanamide
CID 134322834
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methylpentanamide
CID 11378370
(4S)-5-amino-4-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 24886249
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 25089994
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 10290641
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(1S)-2-amino-1-cyclopentyl-2-oxoethyl]-5-(diaminomethylideneamino)pentanamide
CID 54765659
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 164513510
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide
CID 11803842
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145457647
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 145454332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 175751522) is (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is FWIZVOJTCHNIDX-BPUTZDHNSA-N. The full InChI is InChI=1S/C21H42N10O3/c1-13(18(33)31-15(17(22)32)9-5-11-27-20(23)24)29-19(34)16(10-6-12-28-21(25)26)30-14-7-3-2-4-8-14/h13-16,30H,2-12H2,1H3,(H2,22,32)(H,29,34)(H,31,33)(H4,23,24,27)(H4,25,26,28)/t13-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 482.63 g/mol, XLogP of -2.14, 15 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-(cyclohexylamino)-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 175751522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).