(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride

C32H55Cl2N5O5 — CID 70237063

IUPAC(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C[C@H](NC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H53N5O5.2ClH/c38-28(36-27(16-29(39)40)31(42)37-32-17-23-13-24(18-32)15-25(14-23)19-32)20-35-30(41)26(3-1-21-5-9-33-10-6-21)4-2-22-7-11-34-12-8-22;;/h21-27,33-34H,1-20H2,(H,35,41)(H,36,38)(H,37,42)(H,39,40);2*1H/t23?,24?,25?,27-,32?;;/m0../s1
InChIKeyRREXXWWGAREZLB-WGYYDVOMSA-N
MW660.73 g/mol
LogP3.17
Rot. Bonds14

About (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride

(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride (PubChem CID 70237063) has the molecular formula C32H55Cl2N5O5 and a molecular weight of 660.73 g/mol. Its IUPAC name is (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride.

Molecular Properties

Compound Name(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride
PubChem CID70237063
Molecular FormulaC32H55Cl2N5O5
Molecular Weight660.73 g/mol
Exact Mass659.36
IUPAC Name(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C[C@H](NC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H53N5O5.2ClH/c38-28(36-27(16-29(39)40)31(42)37-32-17-23-13-24(18-32)15-25(14-23)19-32)20-35-30(41)26(3-1-21-5-9-33-10-6-21)4-2-22-7-11-34-12-8-22;;/h21-27,33-34H,1-20H2,(H,35,41)(H,36,38)(H,37,42)(H,39,40);2*1H/t23?,24?,25?,27-,32?;;/m0../s1
InChIKeyRREXXWWGAREZLB-WGYYDVOMSA-N
XLogP3.17
TPSA148.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride?
The IUPAC name of (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride (CID 70237063) is (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride.
What is the SMILES notation for (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride?
The canonical SMILES for (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride is Cl.Cl.O=C(O)C[C@H](NC(=O)CNC(=O)C(CCC1CCNCC1)CCC1CCNCC1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride?
The InChIKey is RREXXWWGAREZLB-WGYYDVOMSA-N. The full InChI is InChI=1S/C32H53N5O5.2ClH/c38-28(36-27(16-29(39)40)31(42)37-32-17-23-13-24(18-32)15-25(14-23)19-32)20-35-30(41)26(3-1-21-5-9-33-10-6-21)4-2-22-7-11-34-12-8-22;;/h21-27,33-34H,1-20H2,(H,35,41)(H,36,38)(H,37,42)(H,39,40);2*1H/t23?,24?,25?,27-,32?;;/m0../s1.
What are the key properties of (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride?
(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride has a molecular weight of 660.73 g/mol, XLogP of 3.17, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride is sourced from PubChem (CID 70237063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).