2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

C17H27N5O7 — CID 146165365

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
SMILESC=CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C17H27N5O7/c1-6-12(23)19-9(3)15(27)21-11(5)17(29)22-10(4)16(28)20-8(2)14(26)18-7-13(24)25/h6,8-11H,1,7H2,2-5H3,(H,18,26)(H,19,23)(H,20,28)(H,21,27)(H,22,29)(H,24,25)/t8-,9-,10-,11-/m0/s1
InChIKeyNQXVIVFIVQCHFY-NAKRPEOUSA-N
MW413.43 g/mol
LogP-2.61
Rot. Bonds11

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid (PubChem CID 146165365) has the molecular formula C17H27N5O7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
PubChem CID146165365
Molecular FormulaC17H27N5O7
Molecular Weight413.43 g/mol
Exact Mass413.19
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid
SMILESC=CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C17H27N5O7/c1-6-12(23)19-9(3)15(27)21-11(5)17(29)22-10(4)16(28)20-8(2)14(26)18-7-13(24)25/h6,8-11H,1,7H2,2-5H3,(H,18,26)(H,19,23)(H,20,28)(H,21,27)(H,22,29)(H,24,25)/t8-,9-,10-,11-/m0/s1
InChIKeyNQXVIVFIVQCHFY-NAKRPEOUSA-N
XLogP-2.61
TPSA182.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 5-2.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid (CID 146165365) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid is C=CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
The InChIKey is NQXVIVFIVQCHFY-NAKRPEOUSA-N. The full InChI is InChI=1S/C17H27N5O7/c1-6-12(23)19-9(3)15(27)21-11(5)17(29)22-10(4)16(28)20-8(2)14(26)18-7-13(24)25/h6,8-11H,1,7H2,2-5H3,(H,18,26)(H,19,23)(H,20,28)(H,21,27)(H,22,29)(H,24,25)/t8-,9-,10-,11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid has a molecular weight of 413.43 g/mol, XLogP of -2.61, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(prop-2-enoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 146165365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).