(2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine

C21H39N7O — CID 18457159

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine
SMILESNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.NCCCNCCCCNCCCN
InChIInChI=1S/C11H13N3O.C10H26N4/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-4,6,9,14H,5,12H2,(H2,13,15);13-14H,1-12H2/t9-;/m0./s1
InChIKeyYMQCPHHGQFUGKB-FVGYRXGTSA-N
MW405.59 g/mol
LogP0.17
Rot. Bonds14

About (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine

(2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine (PubChem CID 18457159) has the molecular formula C21H39N7O and a molecular weight of 405.59 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine
PubChem CID18457159
Molecular FormulaC21H39N7O
Molecular Weight405.59 g/mol
Exact Mass405.32
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine
SMILESNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.NCCCNCCCCNCCCN
InChIInChI=1S/C11H13N3O.C10H26N4/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-4,6,9,14H,5,12H2,(H2,13,15);13-14H,1-12H2/t9-;/m0./s1
InChIKeyYMQCPHHGQFUGKB-FVGYRXGTSA-N
XLogP0.17
TPSA161.00 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 50.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[12-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]dodecyl]-3-(1H-indol-3-yl)propanamide
CID 138706600
2-amino-N-carbamoyl-3-(1H-indol-3-yl)propanamide
CID 114350832
4-aminobutyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 139681771
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-N-(5-hydroxypentyl)-3-(1H-indol-3-yl)propanamide
CID 107317776
5-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]pentylcarbamic acid
CID 91013760
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
CID 70188356
CID 70188356
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine (CID 18457159) is (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine is NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.NCCCNCCCCNCCCN.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
The InChIKey is YMQCPHHGQFUGKB-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H13N3O.C10H26N4/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;11-5-3-9-13-7-1-2-8-14-10-4-6-12/h1-4,6,9,14H,5,12H2,(H2,13,15);13-14H,1-12H2/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
(2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine has a molecular weight of 405.59 g/mol, XLogP of 0.17, 14 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanamide;N,N'-bis(3-aminopropyl)butane-1,4-diamine is sourced from PubChem (CID 18457159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).