(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide

C23H48N6O2 — CID 139261944

IUPAC(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide
SMILESCCCCCCCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C23H48N6O2/c1-3-4-5-6-7-8-9-10-11-21(28-22(30)20(2)24)23(31)29-18-16-26-14-12-25-13-15-27-17-19-29/h20-21,25-27H,3-19,24H2,1-2H3,(H,28,30)/t20-,21+/m1/s1
InChIKeyHTPZBHSNHPGRIU-RTWAWAEBSA-N
MW440.68 g/mol
LogP0.96
Rot. Bonds12

About (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide

(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide (PubChem CID 139261944) has the molecular formula C23H48N6O2 and a molecular weight of 440.68 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide
PubChem CID139261944
Molecular FormulaC23H48N6O2
Molecular Weight440.68 g/mol
Exact Mass440.38
IUPAC Name(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide
SMILESCCCCCCCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCNCCNCCNCC1
InChIInChI=1S/C23H48N6O2/c1-3-4-5-6-7-8-9-10-11-21(28-22(30)20(2)24)23(31)29-18-16-26-14-12-25-13-15-27-17-19-29/h20-21,25-27H,3-19,24H2,1-2H3,(H,28,30)/t20-,21+/m1/s1
InChIKeyHTPZBHSNHPGRIU-RTWAWAEBSA-N
XLogP0.96
TPSA111.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(S)-N-(5-Amino-6-((3-((4-((3-aminopropyl)amino)butyl)amino)propyl)amino)-6-oxohexyl)palmitamide
CID 9916009
Amidoamine S
CID 24091
Budmunchiamine L4
CID 5315523
Budmunchiamine A
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Lycetamine
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CID 469034
4-Dodecanoylpiperazine-2,6-dione
CID 2775706
Hexanamide, 2,6-diamino-N-dodecyl-, (S)-
CID 10805166

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide?
The IUPAC name of (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide (CID 139261944) is (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide.
What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide?
The canonical SMILES for (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide is CCCCCCCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCNCCNCCNCC1.
What is the InChIKey of (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide?
The InChIKey is HTPZBHSNHPGRIU-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H48N6O2/c1-3-4-5-6-7-8-9-10-11-21(28-22(30)20(2)24)23(31)29-18-16-26-14-12-25-13-15-27-17-19-29/h20-21,25-27H,3-19,24H2,1-2H3,(H,28,30)/t20-,21+/m1/s1.
What are the key properties of (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide?
(2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide has a molecular weight of 440.68 g/mol, XLogP of 0.96, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(2S)-1-oxo-1-(1,4,7,10-tetrazacyclododec-1-yl)dodecan-2-yl]propanamide is sourced from PubChem (CID 139261944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).