N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide

C13H26N6O3 — CID 167012056

IUPACN-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide
SMILESNC(N)=NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@@H](N)CO
InChIInChI=1S/C13H26N6O3/c14-10(8-20)12(22)19-6-2-3-9(19)7-18-11(21)4-1-5-17-13(15)16/h9-10,20H,1-8,14H2,(H,18,21)(H4,15,16,17)/t9-,10-/m0/s1
InChIKeySTCQPRRTUUKAEE-UWVGGRQHSA-N
MW314.39 g/mol
LogP-2.53
Rot. Bonds8

About N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide

N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide (PubChem CID 167012056) has the molecular formula C13H26N6O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide.

Molecular Properties

Compound NameN-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide
PubChem CID167012056
Molecular FormulaC13H26N6O3
Molecular Weight314.39 g/mol
Exact Mass314.21
IUPAC NameN-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide
SMILESNC(N)=NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@@H](N)CO
InChIInChI=1S/C13H26N6O3/c14-10(8-20)12(22)19-6-2-3-9(19)7-18-11(21)4-1-5-17-13(15)16/h9-10,20H,1-8,14H2,(H,18,21)(H4,15,16,17)/t9-,10-/m0/s1
InChIKeySTCQPRRTUUKAEE-UWVGGRQHSA-N
XLogP-2.53
TPSA160.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 5-2.53
H-Bond Donors ≤ 55
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'}

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Related Compounds

3-(diaminomethylideneamino)-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]propanamide
CID 67766527
2-[4-[[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylamino]butyl]guanidine
CID 67846371
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
2-amino-5-(diaminomethylideneamino)-N-[(1-tridecanoylpiperidin-2-yl)methyl]pentanamide
CID 15072987
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
CID 18742736
2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18742941
(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 11001956
4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18742723
5-(diaminomethylideneamino)-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 18482495
[1-(2-aminopentanoyl)piperidin-2-yl]methylurea
CID 119313331
2-[4-[[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]methylsulfanyl]butyl]guanidine
CID 57144466
N-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]acetamide
CID 66567586

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide?
The IUPAC name of N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide (CID 167012056) is N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide.
What is the SMILES notation for N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide?
The canonical SMILES for N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide is NC(N)=NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@@H](N)CO.
What is the InChIKey of N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide?
The InChIKey is STCQPRRTUUKAEE-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H26N6O3/c14-10(8-20)12(22)19-6-2-3-9(19)7-18-11(21)4-1-5-17-13(15)16/h9-10,20H,1-8,14H2,(H,18,21)(H4,15,16,17)/t9-,10-/m0/s1.
What are the key properties of N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide?
N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide has a molecular weight of 314.39 g/mol, XLogP of -2.53, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]methyl]-4-(diaminomethylideneamino)butanamide is sourced from PubChem (CID 167012056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).